3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

C32H34ClN7O — CID 98100919

About 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 98100919) has the molecular formula C32H34ClN7O and a molecular weight of 568.13 g/mol. Its IUPAC name is 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 98100919
• Molecular Formula: C32H34ClN7O
• Molecular Weight: 568.13 g/mol
• Exact Mass: 567.25
• IUPAC Name: 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1
• InChI: InChI=1S/C32H34ClN7O/c1-3-23-10-12-28-25(19-23)20-27(32(41)34-28)30(31-35-36-37-40(31)14-13-24-7-5-4-6-8-24)39-17-15-38(16-18-39)29-21-26(33)11-9-22(29)2/h4-12,19-21,30H,3,13-18H2,1-2H3,(H,34,41)/t30-/m0/s1
• InChIKey: JVOIWLDLXXOCQF-PMERELPUSA-N
• XLogP: 5.19
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 98100919) is 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1.

What is the InChIKey of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is JVOIWLDLXXOCQF-PMERELPUSA-N. The full InChI is InChI=1S/C32H34ClN7O/c1-3-23-10-12-28-25(19-23)20-27(32(41)34-28)30(31-35-36-37-40(31)14-13-24-7-5-4-6-8-24)39-17-15-38(16-18-39)29-21-26(33)11-9-22(29)2/h4-12,19-21,30H,3,13-18H2,1-2H3,(H,34,41)/t30-/m0/s1.

What are the key properties of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 568.13 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 98100919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).