3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

C29H35N7O — CID 1145126

About 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1145126) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 1145126
• Molecular Formula: C29H35N7O
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.29
• IUPAC Name: 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12
• InChI: InChI=1S/C29H35N7O/c1-21-9-8-12-23-19-25(29(37)30-26(21)23)27(28-31-32-33-36(28)24-13-6-3-7-14-24)35-17-15-34(16-18-35)20-22-10-4-2-5-11-22/h2,4-5,8-12,19,24,27H,3,6-7,13-18,20H2,1H3,(H,30,37)/t27-/m0/s1
• InChIKey: WFEVYEUDCHXEAI-MHZLTWQESA-N
• XLogP: 4.24
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 1145126) is 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12.

What is the InChIKey of 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is WFEVYEUDCHXEAI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N7O/c1-21-9-8-12-23-19-25(29(37)30-26(21)23)27(28-31-32-33-36(28)24-13-6-3-7-14-24)35-17-15-34(16-18-35)20-22-10-4-2-5-11-22/h2,4-5,8-12,19,24,27H,3,6-7,13-18,20H2,1H3,(H,30,37)/t27-/m0/s1.

What are the key properties of 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?

3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 497.65 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1145126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).