3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C31H39N7O2 — CID 3176723

About 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3176723) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3176723
• Molecular Formula: C31H39N7O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN2CCN(C(c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C31H39N7O2/c1-21-17-24-19-27(31(39)32-28(24)18-22(21)2)29(30-33-34-35-38(30)25-7-5-4-6-8-25)37-15-13-36(14-16-37)20-23-9-11-26(40-3)12-10-23/h9-12,17-19,25,29H,4-8,13-16,20H2,1-3H3,(H,32,39)
• InChIKey: PMBWLZLTWYOWKD-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3176723) is 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is COc1ccc(CN2CCN(C(c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1.

What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is PMBWLZLTWYOWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-21-17-24-19-27(31(39)32-28(24)18-22(21)2)29(30-33-34-35-38(30)25-7-5-4-6-8-25)37-15-13-36(14-16-37)20-23-9-11-26(40-3)12-10-23/h9-12,17-19,25,29H,4-8,13-16,20H2,1-3H3,(H,32,39).

What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 541.70 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3176723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).