3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

C32H36N6O — CID 28606450

About 3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 28606450) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 28606450
• Molecular Formula: C32H36N6O
• Molecular Weight: 520.68 g/mol
• Exact Mass: 520.30
• IUPAC Name: 3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(CCc3ccccc3)Cc3ccccc3)cc2c1
• InChI: InChI=1S/C32H36N6O/c1-5-23-16-17-28-26(20-23)21-27(31(39)33-28)29(30-34-35-36-38(30)32(2,3)4)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)/t29-/m0/s1
• InChIKey: NYMPHYBSXCYCLE-LJAQVGFWSA-N
• XLogP: 5.67
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.68
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 28606450) is 3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(CCc3ccccc3)Cc3ccccc3)cc2c1.

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

The InChIKey is NYMPHYBSXCYCLE-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N6O/c1-5-23-16-17-28-26(20-23)21-27(31(39)33-28)29(30-34-35-36-38(30)32(2,3)4)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)/t29-/m0/s1.

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

3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 520.68 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl(2-phenylethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 28606450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).