(3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one

C31H37N7O2 — CID 146322224

About (3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one

(3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one (PubChem CID 146322224) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is (3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-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-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
• PubChem CID: 146322224
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: (3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one
• SMILES: Cc1ccc(-n2nc(C(=O)N3C[C@@H](N)C4(CC4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
• InChI: InChI=1S/C31H37N7O2/c1-19-8-11-23(12-9-19)38-28(33-27(34-38)30(40)36-17-26(32)31(18-36)14-15-31)21-10-13-24-25(16-21)37(22-6-4-5-7-22)20(2)29(39)35(24)3/h8-13,16,20,22,26H,4-7,14-15,17-18,32H2,1-3H3/t20-,26-/m1/s1
• InChIKey: YFGKJLUYBIVEPB-FQRUVTKNSA-N
• XLogP: 3.92
• TPSA: 100.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-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-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one (CID 146322224) is (3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-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-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-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-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one is Cc1ccc(-n2nc(C(=O)N3C[C@@H](N)C4(CC4)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.

What is the InChIKey of (3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?

The InChIKey is YFGKJLUYBIVEPB-FQRUVTKNSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-19-8-11-23(12-9-19)38-28(33-27(34-38)30(40)36-17-26(32)31(18-36)14-15-31)21-10-13-24-25(16-21)37(22-6-4-5-7-22)20(2)29(39)35(24)3/h8-13,16,20,22,26H,4-7,14-15,17-18,32H2,1-3H3/t20-,26-/m1/s1.

What are the key properties of (3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one?

(3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one has a molecular weight of 539.68 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6-[5-[(7S)-7-amino-5-azaspiro[2.4]heptane-5-carbonyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-4-cyclopentyl-1,3-dimethyl-3H-quinoxalin-2-one is sourced from PubChem (CID 146322224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).