3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C32H36N6O — CID 3182435

About 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3182435) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3182435
• Molecular Formula: C32H36N6O
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.30
• IUPAC Name: 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N(CCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C32H36N6O/c1-5-32(3,4)38-30(34-35-36-38)29(27-21-26-20-23(2)16-17-28(26)33-31(27)39)37(22-25-14-10-7-11-15-25)19-18-24-12-8-6-9-13-24/h6-17,20-21,29H,5,18-19,22H2,1-4H3,(H,33,39)
• InChIKey: DMRWXPVHOJQHOD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3182435) is 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N(CCc1ccccc1)Cc1ccccc1.

What is the InChIKey of 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is DMRWXPVHOJQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O/c1-5-32(3,4)38-30(34-35-36-38)29(27-21-26-20-23(2)16-17-28(26)33-31(27)39)37(22-25-14-10-7-11-15-25)19-18-24-12-8-6-9-13-24/h6-17,20-21,29H,5,18-19,22H2,1-4H3,(H,33,39).

What are the key properties of 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 520.68 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).