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

C31H34N6O3 — CID 3150196

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

3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3150196) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 3150196
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: CCOc1ccc(CN(Cc2ccccc2)C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2CCOC)cc1
• InChI: InChI=1S/C31H34N6O3/c1-4-40-26-15-13-24(14-16-26)21-36(20-23-10-6-5-7-11-23)29(30-33-34-35-37(30)17-18-39-3)27-19-25-12-8-9-22(2)28(25)32-31(27)38/h5-16,19,29H,4,17-18,20-21H2,1-3H3,(H,32,38)
• InChIKey: LIUZYTASTXWUBV-UHFFFAOYSA-N
• XLogP: 4.66
• 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	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 3150196) is 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is CCOc1ccc(CN(Cc2ccccc2)C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2CCOC)cc1.

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

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

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

3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 538.65 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3150196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).