3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

C33H38N6O — CID 28606307

About 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 28606307) has the molecular formula C33H38N6O and a molecular weight of 534.71 g/mol. Its IUPAC name is 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 28606307
• Molecular Formula: C33H38N6O
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.31
• IUPAC Name: 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc2c1
• InChI: InChI=1S/C33H38N6O/c1-22(2)26-15-13-25(14-16-26)21-38(20-24-10-8-7-9-11-24)30(31-35-36-37-39(31)33(4,5)6)28-19-27-18-23(3)12-17-29(27)34-32(28)40/h7-19,22,30H,20-21H2,1-6H3,(H,34,40)/t30-/m0/s1
• InChIKey: UJCZYPPNFJKIDH-PMERELPUSA-N
• XLogP: 6.49
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 28606307) is 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc2c1.

What is the InChIKey of 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is UJCZYPPNFJKIDH-PMERELPUSA-N. The full InChI is InChI=1S/C33H38N6O/c1-22(2)26-15-13-25(14-16-26)21-38(20-24-10-8-7-9-11-24)30(31-35-36-37-39(31)33(4,5)6)28-19-27-18-23(3)12-17-29(27)34-32(28)40/h7-19,22,30H,20-21H2,1-6H3,(H,34,40)/t30-/m0/s1.

What are the key properties of 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 534.71 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28606307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).