3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C33H31ClN6O3 — CID 1471409

About 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1471409) has the molecular formula C33H31ClN6O3 and a molecular weight of 595.10 g/mol. Its IUPAC name is 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1471409
• Molecular Formula: C33H31ClN6O3
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.21
• IUPAC Name: 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccccc2Cl)[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)cc1
• InChI: InChI=1S/C33H31ClN6O3/c1-21-15-22(2)27-17-28(33(41)35-30(27)16-21)31(32-36-37-38-40(32)20-26-8-6-14-43-26)39(19-24-7-4-5-9-29(24)34)18-23-10-12-25(42-3)13-11-23/h4-17,31H,18-20H2,1-3H3,(H,35,41)/t31-/m1/s1
• InChIKey: AWSCLDFDXKZSPV-WJOKGBTCSA-N
• XLogP: 6.23
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1471409) is 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(CN(Cc2ccccc2Cl)[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)cc1.

What is the InChIKey of 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is AWSCLDFDXKZSPV-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H31ClN6O3/c1-21-15-22(2)27-17-28(33(41)35-30(27)16-21)31(32-36-37-38-40(32)20-26-8-6-14-43-26)39(19-24-7-4-5-9-29(24)34)18-23-10-12-25(42-3)13-11-23/h4-17,31H,18-20H2,1-3H3,(H,35,41)/t31-/m1/s1.

What are the key properties of 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 595.10 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1471409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).