3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

C28H36N6O4 — CID 1171592

About 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1171592) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 1171592
• Molecular Formula: C28H36N6O4
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.28
• IUPAC Name: 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C28H36N6O4/c1-7-28(2,3)34-26(30-31-32-34)18-33(13-12-19-8-11-24(37-5)25(14-19)38-6)17-21-15-20-16-22(36-4)9-10-23(20)29-27(21)35/h8-11,14-16H,7,12-13,17-18H2,1-6H3,(H,29,35)
• InChIKey: MONBBAOLXLGFGA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 1171592) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(OC)ccc2[nH]c1=O.

What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

The InChIKey is MONBBAOLXLGFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-7-28(2,3)34-26(30-31-32-34)18-33(13-12-19-8-11-24(37-5)25(14-19)38-6)17-21-15-20-16-22(36-4)9-10-23(20)29-27(21)35/h8-11,14-16H,7,12-13,17-18H2,1-6H3,(H,29,35).

What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 520.63 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1171592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).