I5R

(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one

Created:	2013-02-25
Last modified:	2013-03-20

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1 entries where I5R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	16

2D diagram of I5R

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Chemical Component Summary
Name	(2R)-2-(1H-indol-3-ylmethyl)-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Systematic Name (OpenEye OEToolkits)	(2R)-2-(1H-indol-3-ylmethyl)-2,4-dihydro-1H-pyrido[2,3-b]pyrazin-3-one
Formula	C₁₆ H₁₄ N₄ O
Molecular Weight	278.309
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2Nc1ncccc1NC2Cc4c3ccccc3nc4
SMILES	CACTVS	3.370	O=C1Nc2ncccc2N[CH]1Cc3c[nH]c4ccccc34
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)CC3C(=O)Nc4c(cccn4)N3
Canonical SMILES	CACTVS	3.370	O=C1Nc2ncccc2N[C@@H]1Cc3c[nH]c4ccccc34
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c(c[nH]2)C[C@@H]3C(=O)Nc4c(cccn4)N3
InChI	InChI	1.03	InChI=1S/C16H14N4O/c21-16-14(19-13-6-3-7-17-15(13)20-16)8-10-9-18-12-5-2-1-4-11(10)12/h1-7,9,14,18-19H,8H2,(H,17,20,21)/t14-/m1/s1
InChIKey	InChI	1.03	DNASGFXXJPEUMJ-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	134153953
ChEMBL	CHEMBL3969394

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