(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one

C32H39N7O2 — CID 146322269

About (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one

(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (PubChem CID 146322269) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.

Molecular Properties

• Compound Name: (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
• PubChem CID: 146322269
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
• SMILES: Cc1ccc(-n2nc(C(=O)N3CC4CCC(C3)N4C)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
• InChI: InChI=1S/C32H39N7O2/c1-20-9-12-24(13-10-20)39-30(33-29(34-39)32(41)37-18-25-14-15-26(19-37)35(25)3)22-11-16-27-28(17-22)38(23-7-5-6-8-23)21(2)31(40)36(27)4/h9-13,16-17,21,23,25-26H,5-8,14-15,18-19H2,1-4H3/t21-,25?,26?/m1/s1
• InChIKey: ATAVDDXBOFYKRJ-ZUOMXFFYSA-N
• XLogP: 4.28
• TPSA: 77.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.28
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-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?

The IUPAC name of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one (CID 146322269) is (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one.

What is the SMILES notation for (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?

The canonical SMILES for (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is Cc1ccc(-n2nc(C(=O)N3CC4CCC(C3)N4C)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1.

What is the InChIKey of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?

The InChIKey is ATAVDDXBOFYKRJ-ZUOMXFFYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-20-9-12-24(13-10-20)39-30(33-29(34-39)32(41)37-18-25-14-15-26(19-37)35(25)3)22-11-16-27-28(17-22)38(23-7-5-6-8-23)21(2)31(40)36(27)4/h9-13,16-17,21,23,25-26H,5-8,14-15,18-19H2,1-4H3/t21-,25?,26?/m1/s1.

What are the key properties of (3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one?

(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-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)-4-cyclopentyl-1,3-dimethyl-6-[5-(8-methyl-3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one is sourced from PubChem (CID 146322269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).