methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate

C33H37N5O7S — CID 69092391

IUPACmethyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate
SMILESCCS(=O)(=O)c1ccc(N(C(=O)OC)C2CCCN2C(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C33H37N5O7S/c1-5-46(41,42)25-12-10-24(11-13-25)38(33(40)45-4)29-7-6-18-37(29)32(39)30(22-8-15-27(43-2)28(20-22)44-3)36-23-9-14-26-21(19-23)16-17-35-31(26)34/h8-17,19-20,29-30,36H,5-7,18H2,1-4H3,(H2,34,35)
InChIKeyAFYZROAEFUXDOU-UHFFFAOYSA-N
MW647.75 g/mol
LogP5.00
Rot. Bonds10

About methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate

methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate (PubChem CID 69092391) has the molecular formula C33H37N5O7S and a molecular weight of 647.75 g/mol. Its IUPAC name is methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate
PubChem CID69092391
Molecular FormulaC33H37N5O7S
Molecular Weight647.75 g/mol
Exact Mass647.24
IUPAC Namemethyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate
SMILESCCS(=O)(=O)c1ccc(N(C(=O)OC)C2CCCN2C(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C33H37N5O7S/c1-5-46(41,42)25-12-10-24(11-13-25)38(33(40)45-4)29-7-6-18-37(29)32(39)30(22-8-15-27(43-2)28(20-22)44-3)36-23-9-14-26-21(19-23)16-17-35-31(26)34/h8-17,19-20,29-30,36H,5-7,18H2,1-4H3,(H2,34,35)
InChIKeyAFYZROAEFUXDOU-UHFFFAOYSA-N
XLogP5.00
TPSA153.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.75
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate?
The IUPAC name of methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate (CID 69092391) is methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate.
What is the SMILES notation for methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate?
The canonical SMILES for methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate is CCS(=O)(=O)c1ccc(N(C(=O)OC)C2CCCN2C(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate?
The InChIKey is AFYZROAEFUXDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O7S/c1-5-46(41,42)25-12-10-24(11-13-25)38(33(40)45-4)29-7-6-18-37(29)32(39)30(22-8-15-27(43-2)28(20-22)44-3)36-23-9-14-26-21(19-23)16-17-35-31(26)34/h8-17,19-20,29-30,36H,5-7,18H2,1-4H3,(H2,34,35).
What are the key properties of methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate?
methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate has a molecular weight of 647.75 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3,4-dimethoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-ethylsulfonylphenyl)carbamate is sourced from PubChem (CID 69092391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).