3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C35H33ClN6O — CID 98100871

About 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 98100871) has the molecular formula C35H33ClN6O and a molecular weight of 589.14 g/mol. Its IUPAC name is 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 98100871
• Molecular Formula: C35H33ClN6O
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.24
• IUPAC Name: 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N(Cc3ccccc3)Cc3ccccc3Cl)cc12
• InChI: InChI=1S/C35H33ClN6O/c1-24-17-18-25(2)32-29(24)21-30(35(43)37-32)33(34-38-39-40-42(34)20-19-26-11-5-3-6-12-26)41(22-27-13-7-4-8-14-27)23-28-15-9-10-16-31(28)36/h3-18,21,33H,19-20,22-23H2,1-2H3,(H,37,43)/t33-/m1/s1
• InChIKey: KMZZMMJLAFRFSK-MGBGTMOVSA-N
• XLogP: 6.82
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 98100871) is 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N(Cc3ccccc3)Cc3ccccc3Cl)cc12.

What is the InChIKey of 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is KMZZMMJLAFRFSK-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H33ClN6O/c1-24-17-18-25(2)32-29(24)21-30(35(43)37-32)33(34-38-39-40-42(34)20-19-26-11-5-3-6-12-26)41(22-27-13-7-4-8-14-27)23-28-15-9-10-16-31(28)36/h3-18,21,33H,19-20,22-23H2,1-2H3,(H,37,43)/t33-/m1/s1.

What are the key properties of 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 589.14 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 98100871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).