9QD

N-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide

Created:2017-05-24
Last modified:  2017-12-20

Find related ligands:

Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count1
Bond Count88
Aromatic Bond Count12
2D diagram of 9QD

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Chemical Component Summary

NameN-[3-({4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl}methyl)-4-oxo-3,4-dihydroquinazolin-7-yl]-3-(4-methylpiperazin-1-yl)propanamide
Systematic Name (OpenEye OEToolkits)3-(4-methylpiperazin-1-yl)-~{N}-[4-oxidanylidene-3-[[4-oxidanyl-1-[(3~{R})-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-7-yl]propanamide
FormulaC32 H42 N6 O4
Molecular Weight574.714
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01N4(CCC(CN2C=Nc3cc(NC(=O)CCN1CCN(C)CC1)ccc3C2=O)(CC4)O)C(=O)CC(c5ccccc5)C
SMILESCACTVS3.385C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(NC(=O)CCN4CCN(C)CC4)ccc3C2=O)c5ccccc5
SMILESOpenEye OEToolkits2.0.6CC(CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)NC(=O)CCN4CCN(CC4)C)O)c5ccccc5
Canonical SMILESCACTVS3.385 C[C@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(NC(=O)CCN4CCN(C)CC4)ccc3C2=O)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)NC(=O)CCN4CCN(CC4)C)O)c5ccccc5
InChIInChI1.03 InChI=1S/C32H42N6O4/c1-24(25-6-4-3-5-7-25)20-30(40)37-14-11-32(42,12-15-37)22-38-23-33-28-21-26(8-9-27(28)31(38)41)34-29(39)10-13-36-18-16-35(2)17-19-36/h3-9,21,23-24,42H,10-20,22H2,1-2H3,(H,34,39)/t24-/m1/s1
InChIKeyInChI1.03 QLBYDWATOPNXBG-XMMPIXPASA-N

Related Resource References

Resource NameReference
PubChem 131953451