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

C36H35ClN6O2 — CID 3195843

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

3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3195843) has the molecular formula C36H35ClN6O2 and a molecular weight of 619.17 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3195843
• Molecular Formula: C36H35ClN6O2
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.25
• IUPAC Name: 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccccc2Cl)C(c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1
• InChI: InChI=1S/C36H35ClN6O2/c1-24-19-25(2)30-21-31(36(44)38-33(30)20-24)34(35-39-40-41-43(35)18-17-26-9-5-4-6-10-26)42(23-28-11-7-8-12-32(28)37)22-27-13-15-29(45-3)16-14-27/h4-16,19-21,34H,17-18,22-23H2,1-3H3,(H,38,44)
• InChIKey: DTNSOFYDDFCRHR-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3195843) is 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(CN(Cc2ccccc2Cl)C(c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1.

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

The InChIKey is DTNSOFYDDFCRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN6O2/c1-24-19-25(2)30-21-31(36(44)38-33(30)20-24)34(35-39-40-41-43(35)18-17-26-9-5-4-6-10-26)42(23-28-11-7-8-12-32(28)37)22-27-13-15-29(45-3)16-14-27/h4-16,19-21,34H,17-18,22-23H2,1-3H3,(H,38,44).

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

3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 619.17 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3195843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).