3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C31H39N7O — CID 3183053

About 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3183053) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3183053
• Molecular Formula: C31H39N7O
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.32
• IUPAC Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2cc(C(c3nnnn3C3CCCCC3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C31H39N7O/c1-20-17-22(3)25-19-26(31(39)32-27(25)18-20)29(30-33-34-35-38(30)24-10-6-5-7-11-24)37-15-13-36(14-16-37)28-12-8-9-21(2)23(28)4/h8-9,12,17-19,24,29H,5-7,10-11,13-16H2,1-4H3,(H,32,39)
• InChIKey: SGBMWUKMJSUNCF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3183053) is 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(C(c3nnnn3C3CCCCC3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1.

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

The InChIKey is SGBMWUKMJSUNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-20-17-22(3)25-19-26(31(39)32-27(25)18-20)29(30-33-34-35-38(30)24-10-6-5-7-11-24)37-15-13-36(14-16-37)28-12-8-9-21(2)23(28)4/h8-9,12,17-19,24,29H,5-7,10-11,13-16H2,1-4H3,(H,32,39).

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

3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 525.70 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3183053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).