3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

C30H37N7O — CID 1156955

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1156955) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1156955
• Molecular Formula: C30H37N7O
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.31
• IUPAC Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)c1
• InChI: InChI=1S/C30H37N7O/c1-20-10-12-26-23(17-20)19-25(30(38)31-26)28(29-32-33-34-37(29)24-7-5-4-6-8-24)36-15-13-35(14-16-36)27-18-21(2)9-11-22(27)3/h9-12,17-19,24,28H,4-8,13-16H2,1-3H3,(H,31,38)/t28-/m0/s1
• InChIKey: RTADQUFYNKXAMQ-NDEPHWFRSA-N
• XLogP: 4.86
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 1156955) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)c1.

What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is RTADQUFYNKXAMQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N7O/c1-20-10-12-26-23(17-20)19-25(30(38)31-26)28(29-32-33-34-37(29)24-7-5-4-6-8-24)36-15-13-35(14-16-36)27-18-21(2)9-11-22(27)3/h9-12,17-19,24,28H,4-8,13-16H2,1-3H3,(H,31,38)/t28-/m0/s1.

What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 511.67 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1156955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).