(3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one

C32H41N5O2 — CID 146322285

About (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one

(3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one (PubChem CID 146322285) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
• PubChem CID: 146322285
• Molecular Formula: C32H41N5O2
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.33
• IUPAC Name: (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one
• SMILES: Cc1ccc(-n2nc(C(=O)C(C)CCN(C)C)nc2-c2ccc3c(c2)C(C2CCCC2)[C@H](C)C(=O)N3C)cc1
• InChI: InChI=1S/C32H41N5O2/c1-20-11-14-25(15-12-20)37-31(33-30(34-37)29(38)21(2)17-18-35(4)5)24-13-16-27-26(19-24)28(23-9-7-8-10-23)22(3)32(39)36(27)6/h11-16,19,21-23,28H,7-10,17-18H2,1-6H3/t21?,22-,28?/m0/s1
• InChIKey: SOZNCTRKLSRYGE-QICJACQXSA-N
• XLogP: 5.90
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?

The IUPAC name of (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one (CID 146322285) is (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one.

What is the SMILES notation for (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?

The canonical SMILES for (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one is Cc1ccc(-n2nc(C(=O)C(C)CCN(C)C)nc2-c2ccc3c(c2)C(C2CCCC2)[C@H](C)C(=O)N3C)cc1.

What is the InChIKey of (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?

The InChIKey is SOZNCTRKLSRYGE-QICJACQXSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-20-11-14-25(15-12-20)37-31(33-30(34-37)29(38)21(2)17-18-35(4)5)24-13-16-27-26(19-24)28(23-9-7-8-10-23)22(3)32(39)36(27)6/h11-16,19,21-23,28H,7-10,17-18H2,1-6H3/t21?,22-,28?/m0/s1.

What are the key properties of (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one?

(3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one has a molecular weight of 527.71 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-cyclopentyl-6-[5-[4-(dimethylamino)-2-methylbutanoyl]-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-1,3-dimethyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 146322285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).