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

C31H34N6O3 — CID 3200650

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

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200650) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3200650
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1OC
• InChI: InChI=1S/C31H34N6O3/c1-22-9-11-27-25(17-22)19-26(31(38)32-27)20-36(15-13-24-10-12-28(39-2)29(18-24)40-3)21-30-33-34-35-37(30)16-14-23-7-5-4-6-8-23/h4-12,17-19H,13-16,20-21H2,1-3H3,(H,32,38)
• InChIKey: ZRQNZZWSZKVSFQ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200650) is 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1OC.

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

The InChIKey is ZRQNZZWSZKVSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-22-9-11-27-25(17-22)19-26(31(38)32-27)20-36(15-13-24-10-12-28(39-2)29(18-24)40-3)21-30-33-34-35-37(30)16-14-23-7-5-4-6-8-23/h4-12,17-19H,13-16,20-21H2,1-3H3,(H,32,38).

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

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 538.65 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).