NY3

2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate

Created: 2021-02-09
Last modified:  2021-05-19

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count17
2D diagram of NY3
Toggle HydrogenToggle Labels

Chemical Component Summary

Name2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
Systematic Name (OpenEye OEToolkits)2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate
FormulaC27 H30 N4 O4
Molecular Weight474.552
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C
SMILESOpenEye OEToolkits2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCOC(=O)NCc3cccc(c3)c4cnc[nH]4
Canonical SMILESCACTVS3.385 CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCOC(=O)NCc3cccc(c3)c4cnc[nH]4
InChIInChI1.03 InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyInChI1.03 WFSFODPKYFDLDK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155908682