methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

C35H40N4O8S — CID 67440264

About methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate

methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (PubChem CID 67440264) has the molecular formula C35H40N4O8S and a molecular weight of 676.79 g/mol. Its IUPAC name is methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
• PubChem CID: 67440264
• Molecular Formula: C35H40N4O8S
• Molecular Weight: 676.79 g/mol
• Exact Mass: 676.26
• IUPAC Name: methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
• SMILES: COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(C)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C35H40N4O8S/c1-20(2)48(43,44)31-14-11-24(38-35(42)47-6)18-27(31)28-8-7-15-39(28)34(41)32(22-9-13-29(45-4)30(16-22)46-5)37-23-10-12-25-21(3)19-36-33(40)26(25)17-23/h9-14,16-20,28,32,37H,7-8,15H2,1-6H3,(H,36,40)(H,38,42)
• InChIKey: JSTISVSMTAUNFT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 156.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.79
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?

The IUPAC name of methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (CID 67440264) is methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate.

What is the SMILES notation for methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?

The canonical SMILES for methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c(C2CCCN2C(=O)C(Nc2ccc3c(C)c[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?

The InChIKey is JSTISVSMTAUNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O8S/c1-20(2)48(43,44)31-14-11-24(38-35(42)47-6)18-27(31)28-8-7-15-39(28)34(41)32(22-9-13-29(45-4)30(16-22)46-5)37-23-10-12-25-21(3)19-36-33(40)26(25)17-23/h9-14,16-20,28,32,37H,7-8,15H2,1-6H3,(H,36,40)(H,38,42).

What are the key properties of methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate?

methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate has a molecular weight of 676.79 g/mol, XLogP of 5.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(4-methyl-1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 67440264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).