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

C34H38N4O8S — CID 67440169

About methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(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-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (PubChem CID 67440169) has the molecular formula C34H38N4O8S and a molecular weight of 662.77 g/mol. Its IUPAC name is methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(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-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate
• PubChem CID: 67440169
• Molecular Formula: C34H38N4O8S
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.24
• IUPAC Name: methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(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(Nc2ccc3cc[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C34H38N4O8S/c1-20(2)47(42,43)30-13-11-24(37-34(41)46-5)19-26(30)27-7-6-16-38(27)33(40)31(22-9-12-28(44-3)29(17-22)45-4)36-23-10-8-21-14-15-35-32(39)25(21)18-23/h8-15,17-20,27,31,36H,6-7,16H2,1-5H3,(H,35,39)(H,37,41)
• InChIKey: QMDGBKOOYLXRQW-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 156.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	5.42
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-[(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-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate (CID 67440169) is methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(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-[(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-[(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(Nc2ccc3cc[nH]c(=O)c3c2)c2ccc(OC)c(OC)c2)c1.

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

The InChIKey is QMDGBKOOYLXRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O8S/c1-20(2)47(42,43)30-13-11-24(37-34(41)46-5)19-26(30)27-7-6-16-38(27)33(40)31(22-9-12-28(44-3)29(17-22)45-4)36-23-10-8-21-14-15-35-32(39)25(21)18-23/h8-15,17-20,27,31,36H,6-7,16H2,1-5H3,(H,35,39)(H,37,41).

What are the key properties of methyl N-[3-[1-[2-(3,4-dimethoxyphenyl)-2-[(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-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate has a molecular weight of 662.77 g/mol, XLogP of 5.42, 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-[(1-oxo-2H-isoquinolin-7-yl)amino]acetyl]pyrrolidin-2-yl]-4-propan-2-ylsulfonylphenyl]carbamate is sourced from PubChem (CID 67440169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).