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

C30H36ClN7O — CID 3182559

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

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3182559) has the molecular formula C30H36ClN7O and a molecular weight of 546.12 g/mol. Its IUPAC name is 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 3182559
• Molecular Formula: C30H36ClN7O
• Molecular Weight: 546.12 g/mol
• Exact Mass: 545.27
• IUPAC Name: 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1
• InChI: InChI=1S/C30H36ClN7O/c1-3-21-10-12-26-22(17-21)18-25(30(39)32-26)28(29-33-34-35-38(29)24-7-5-4-6-8-24)37-15-13-36(14-16-37)27-19-23(31)11-9-20(27)2/h9-12,17-19,24,28H,3-8,13-16H2,1-2H3,(H,32,39)
• InChIKey: ODLODELBJAKALX-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.12
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 3182559) is 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1.

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

The InChIKey is ODLODELBJAKALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O/c1-3-21-10-12-26-22(17-21)18-25(30(39)32-26)28(29-33-34-35-38(29)24-7-5-4-6-8-24)37-15-13-36(14-16-37)27-19-23(31)11-9-20(27)2/h9-12,17-19,24,28H,3-8,13-16H2,1-2H3,(H,32,39).

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

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 546.12 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3182559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).