(3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one

C32H39N7O2 — CID 146322229

IUPAC(3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CCN4CCCC4C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C32H39N7O2/c1-21-10-13-25(14-11-21)39-30(33-29(34-39)32(41)37-18-17-36-16-6-9-26(36)20-37)23-12-15-27-28(19-23)38(24-7-4-5-8-24)22(2)31(40)35(27)3/h10-15,19,22,24,26H,4-9,16-18,20H2,1-3H3/t22-,26?/m1/s1
InChIKeyKPUYUWAXSWCZMI-FPSALIRRSA-N
MW553.71 g/mol
LogP4.28
Rot. Bonds4

About (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one

(3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one (PubChem CID 146322229) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
PubChem CID146322229
Molecular FormulaC32H39N7O2
Molecular Weight553.71 g/mol
Exact Mass553.32
IUPAC Name(3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
SMILESCc1ccc(-n2nc(C(=O)N3CCN4CCCC4C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIInChI=1S/C32H39N7O2/c1-21-10-13-25(14-11-21)39-30(33-29(34-39)32(41)37-18-17-36-16-6-9-26(36)20-37)23-12-15-27-28(19-23)38(24-7-4-5-8-24)22(2)31(40)35(27)3/h10-15,19,22,24,26H,4-9,16-18,20H2,1-3H3/t22-,26?/m1/s1
InChIKeyKPUYUWAXSWCZMI-FPSALIRRSA-N
XLogP4.28
TPSA77.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.71
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one (CID 146322229) is (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one is Cc1ccc(-n2nc(C(=O)N3CCN4CCCC4C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.
What is the InChIKey of (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?
The InChIKey is KPUYUWAXSWCZMI-FPSALIRRSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-21-10-13-25(14-11-21)39-30(33-29(34-39)32(41)37-18-17-36-16-6-9-26(36)20-37)23-12-15-27-28(19-23)38(24-7-4-5-8-24)22(2)31(40)35(27)3/h10-15,19,22,24,26H,4-9,16-18,20H2,1-3H3/t22-,26?/m1/s1.
What are the key properties of (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?
(3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one has a molecular weight of 553.71 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one is sourced from PubChem (CID 146322229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).