N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide

C31H28ClN5O4 — CID 45203056

About N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide (PubChem CID 45203056) has the molecular formula C31H28ClN5O4 and a molecular weight of 570.05 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
• PubChem CID: 45203056
• Molecular Formula: C31H28ClN5O4
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
• SMILES: COc1ccccc1-c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nc(C)nc1C
• InChI: InChI=1S/C31H28ClN5O4/c1-19-33-20(2)37(35-19)17-30(38)36(15-21-8-11-28-29(12-21)41-18-40-28)16-23-13-22-9-10-24(32)14-26(22)34-31(23)25-6-4-5-7-27(25)39-3/h4-14H,15-18H2,1-3H3
• InChIKey: WGMBGGWCMINBHZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 91.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide (CID 45203056) is N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide is COc1ccccc1-c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1nc(C)nc1C.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?

The InChIKey is WGMBGGWCMINBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O4/c1-19-33-20(2)37(35-19)17-30(38)36(15-21-8-11-28-29(12-21)41-18-40-28)16-23-13-22-9-10-24(32)14-26(22)34-31(23)25-6-4-5-7-27(25)39-3/h4-14H,15-18H2,1-3H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide has a molecular weight of 570.05 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 45203056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).