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

C30H37N7O2 — CID 23997250

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

3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 23997250) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 23997250
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc(C(c3nnnn3C3CCCCC3)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C30H37N7O2/c1-20-8-7-11-27(21(20)2)35-14-16-36(17-15-35)28(29-32-33-34-37(29)23-9-5-4-6-10-23)25-18-22-12-13-24(39-3)19-26(22)31-30(25)38/h7-8,11-13,18-19,23,28H,4-6,9-10,14-17H2,1-3H3,(H,31,38)
• InChIKey: JBXBHLKECMEMQH-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.56
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-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 23997250) is 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(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]-7-methoxy-1H-quinolin-2-one?

The InChIKey is JBXBHLKECMEMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-20-8-7-11-27(21(20)2)35-14-16-36(17-15-35)28(29-32-33-34-37(29)23-9-5-4-6-10-23)25-18-22-12-13-24(39-3)19-26(22)31-30(25)38/h7-8,11-13,18-19,23,28H,4-6,9-10,14-17H2,1-3H3,(H,31,38).

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

3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 527.67 g/mol, XLogP of 4.56, 6 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-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 23997250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).