3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C35H39N7O2 — CID 3176929

About 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3176929) has the molecular formula C35H39N7O2 and a molecular weight of 589.74 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3176929
• Molecular Formula: C35H39N7O2
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.32
• IUPAC Name: 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2cc(C(c3nnnn3CC3CCCO3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C35H39N7O2/c1-24-20-25(2)29-22-30(35(43)36-31(29)21-24)33(34-37-38-39-42(34)23-28-14-9-19-44-28)41-17-15-40(16-18-41)32(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,20-22,28,32-33H,9,14-19,23H2,1-2H3,(H,36,43)
• InChIKey: IBXXLWFUCBAXIM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3176929) is 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(C(c3nnnn3CC3CCCO3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is IBXXLWFUCBAXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O2/c1-24-20-25(2)29-22-30(35(43)36-31(29)21-24)33(34-37-38-39-42(34)23-28-14-9-19-44-28)41-17-15-40(16-18-41)32(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,20-22,28,32-33H,9,14-19,23H2,1-2H3,(H,36,43).

What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 589.74 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3176929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).