3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

C35H39N7O — CID 92763961

About 3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 92763961) has the molecular formula C35H39N7O and a molecular weight of 573.75 g/mol. Its IUPAC name is 3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 92763961
• Molecular Formula: C35H39N7O
• Molecular Weight: 573.75 g/mol
• Exact Mass: 573.32
• IUPAC Name: 3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
• InChI: InChI=1S/C35H39N7O/c1-2-25-17-18-31-28(23-25)24-30(35(43)36-31)33(34-37-38-39-42(34)29-15-9-10-16-29)41-21-19-40(20-22-41)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-18,23-24,29,32-33H,2,9-10,15-16,19-22H2,1H3,(H,36,43)/t33-/m0/s1
• InChIKey: BKYCKZIKDZGWLE-XIFFEERXSA-N
• XLogP: 5.69
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.75
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 92763961) is 3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1.

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

The InChIKey is BKYCKZIKDZGWLE-XIFFEERXSA-N. The full InChI is InChI=1S/C35H39N7O/c1-2-25-17-18-31-28(23-25)24-30(35(43)36-31)33(34-37-38-39-42(34)29-15-9-10-16-29)41-21-19-40(20-22-41)32(26-11-5-3-6-12-26)27-13-7-4-8-14-27/h3-8,11-14,17-18,23-24,29,32-33H,2,9-10,15-16,19-22H2,1H3,(H,36,43)/t33-/m0/s1.

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

3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 573.75 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 92763961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).