3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C29H37N7O2 — CID 1159932

About 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1159932) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1159932
• Molecular Formula: C29H37N7O2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.30
• IUPAC Name: 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1
• InChI: InChI=1S/C29H37N7O2/c1-7-29(4,5)36-27(31-32-33-36)26(23-17-21-10-11-22(38-6)18-24(21)30-28(23)37)35-14-12-34(13-15-35)25-16-19(2)8-9-20(25)3/h8-11,16-18,26H,7,12-15H2,1-6H3,(H,30,37)/t26-/m0/s1
• InChIKey: XBVSXSIPJLRIQJ-SANMLTNESA-N
• XLogP: 4.20
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1159932) is 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1.

What is the InChIKey of 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is XBVSXSIPJLRIQJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N7O2/c1-7-29(4,5)36-27(31-32-33-36)26(23-17-21-10-11-22(38-6)18-24(21)30-28(23)37)35-14-12-34(13-15-35)25-16-19(2)8-9-20(25)3/h8-11,16-18,26H,7,12-15H2,1-6H3,(H,30,37)/t26-/m0/s1.

What are the key properties of 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 515.66 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1159932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).