(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one

C33H40N6O3 — CID 146322226

About (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one

(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (PubChem CID 146322226) has the molecular formula C33H40N6O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.

Molecular Properties

• Compound Name: (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
• PubChem CID: 146322226
• Molecular Formula: C33H40N6O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
• SMILES: Cc1ccc(-n2nc(C(=O)N3CCC4(CCOC4)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
• InChI: InChI=1S/C33H40N6O3/c1-22-8-11-26(12-9-22)39-30(34-29(35-39)32(41)37-17-14-33(15-18-37)16-19-42-21-33)24-10-13-27-28(20-24)38(25-6-4-5-7-25)23(2)31(40)36(27)3/h8-13,20,23,25H,4-7,14-19,21H2,1-3H3/t23-/m1/s1
• InChIKey: DTCOCLMSGQRADI-HSZRJFAPSA-N
• XLogP: 5.00
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?

The IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (CID 146322226) is (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.

What is the SMILES notation for (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?

The canonical SMILES for (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is Cc1ccc(-n2nc(C(=O)N3CCC4(CCOC4)CC3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.

What is the InChIKey of (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?

The InChIKey is DTCOCLMSGQRADI-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H40N6O3/c1-22-8-11-26(12-9-22)39-30(34-29(35-39)32(41)37-17-14-33(15-18-37)16-19-42-21-33)24-10-13-27-28(20-24)38(25-6-4-5-7-25)23(2)31(40)36(27)3/h8-13,20,23,25H,4-7,14-19,21H2,1-3H3/t23-/m1/s1.

What are the key properties of (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?

(3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one has a molecular weight of 568.72 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-cyclopentyl-1,3-dimethyl-6-[2-(4-methylphenyl)-5-(2-oxa-8-azaspiro[4.5]decane-8-carbonyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is sourced from PubChem (CID 146322226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).