3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one

C30H37N7O2 — CID 1160137

About 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one

3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 1160137) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
• PubChem CID: 1160137
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1
• InChI: InChI=1S/C30H37N7O2/c1-2-39-25-13-14-27-23(19-25)20-26(30(38)31-27)28(29-32-33-34-37(29)21-22-9-5-3-6-10-22)36-17-15-35(16-18-36)24-11-7-4-8-12-24/h3,5-6,9-10,13-14,19-20,24,28H,2,4,7-8,11-12,15-18,21H2,1H3,(H,31,38)/t28-/m0/s1
• InChIKey: FWFDLTYTFWKEDD-NDEPHWFRSA-N
• XLogP: 4.00
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one (CID 1160137) is 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1.

What is the InChIKey of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?

The InChIKey is FWFDLTYTFWKEDD-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-2-39-25-13-14-27-23(19-25)20-26(30(38)31-27)28(29-32-33-34-37(29)21-22-9-5-3-6-10-22)36-17-15-35(16-18-36)24-11-7-4-8-12-24/h3,5-6,9-10,13-14,19-20,24,28H,2,4,7-8,11-12,15-18,21H2,1H3,(H,31,38)/t28-/m0/s1.

What are the key properties of 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one?

3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 527.67 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).