3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C31H34N6O3 — CID 3187581

About 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187581) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3187581
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(OC)cc1
• InChI: InChI=1S/C31H34N6O3/c1-21-10-11-22(2)28-26(21)18-27(31(38)32-28)29(30-33-34-35-37(30)16-17-39-3)36(19-23-8-6-5-7-9-23)20-24-12-14-25(40-4)15-13-24/h5-15,18,29H,16-17,19-20H2,1-4H3,(H,32,38)
• InChIKey: IBZFIIMYKSGGCI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3187581) is 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(OC)cc1.

What is the InChIKey of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is IBZFIIMYKSGGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-21-10-11-22(2)28-26(21)18-27(31(38)32-28)29(30-33-34-35-37(30)16-17-39-3)36(19-23-8-6-5-7-9-23)20-24-12-14-25(40-4)15-13-24/h5-15,18,29H,16-17,19-20H2,1-4H3,(H,32,38).

What are the key properties of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 538.65 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).