3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

C30H38N6O — CID 40595093

About 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 40595093) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 40595093
• Molecular Formula: C30H38N6O
• Molecular Weight: 498.68 g/mol
• Exact Mass: 498.31
• IUPAC Name: 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCC(Cc4ccccc4)CC3)cc2c1
• InChI: InChI=1S/C30H38N6O/c1-5-21-12-13-26-24(19-21)20-25(29(37)31-26)27(28-32-33-34-36(28)30(3,4)6-2)35-16-14-23(15-17-35)18-22-10-8-7-9-11-22/h7-13,19-20,23,27H,5-6,14-18H2,1-4H3,(H,31,37)/t27-/m0/s1
• InChIKey: PNVUNFOWQRZLQB-MHZLTWQESA-N
• XLogP: 5.27
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.68
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 40595093) is 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCC(Cc4ccccc4)CC3)cc2c1.

What is the InChIKey of 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is PNVUNFOWQRZLQB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H38N6O/c1-5-21-12-13-26-24(19-21)20-25(29(37)31-26)27(28-32-33-34-36(28)30(3,4)6-2)35-16-14-23(15-17-35)18-22-10-8-7-9-11-22/h7-13,19-20,23,27H,5-6,14-18H2,1-4H3,(H,31,37)/t27-/m0/s1.

What are the key properties of 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 498.68 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 40595093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).