3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

C31H31ClN6O — CID 97289197

About 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 97289197) has the molecular formula C31H31ClN6O and a molecular weight of 539.08 g/mol. Its IUPAC name is 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 97289197
• Molecular Formula: C31H31ClN6O
• Molecular Weight: 539.08 g/mol
• Exact Mass: 538.22
• IUPAC Name: 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(Cl)cc3)cc2c1
• InChI: InChI=1S/C31H31ClN6O/c1-21-11-16-28-24(17-21)18-27(31(39)33-28)29(30-34-35-36-38(30)26-9-5-6-10-26)37(19-22-7-3-2-4-8-22)20-23-12-14-25(32)15-13-23/h2-4,7-8,11-18,26,29H,5-6,9-10,19-20H2,1H3,(H,33,39)/t29-/m1/s1
• InChIKey: LGJADEQXWGFEMC-GDLZYMKVSA-N
• XLogP: 6.38
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.08
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 97289197) is 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(Cl)cc3)cc2c1.

What is the InChIKey of 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is LGJADEQXWGFEMC-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H31ClN6O/c1-21-11-16-28-24(17-21)18-27(31(39)33-28)29(30-34-35-36-38(30)26-9-5-6-10-26)37(19-22-7-3-2-4-8-22)20-23-12-14-25(32)15-13-23/h2-4,7-8,11-18,26,29H,5-6,9-10,19-20H2,1H3,(H,33,39)/t29-/m1/s1.

What are the key properties of 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?

3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 539.08 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 97289197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).