1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

C23H27ClN6O4S — CID 57300108

IUPAC1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
SMILESCOCCNC(=O)C1(C2(S(=O)(=O)c3ccc4c(NC(N)=NCl)cncc4c3)C=CC=N2)CCCC1
InChIInChI=1S/C23H27ClN6O4S/c1-34-12-11-27-20(31)22(7-2-3-8-22)23(9-4-10-28-23)35(32,33)17-5-6-18-16(13-17)14-26-15-19(18)29-21(25)30-24/h4-6,9-10,13-15H,2-3,7-8,11-12H2,1H3,(H,27,31)(H3,25,29,30)
InChIKeyJEPOJLBOCQBFHL-UHFFFAOYSA-N
MW519.03 g/mol
LogP2.55
Rot. Bonds8

About 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide

1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (PubChem CID 57300108) has the molecular formula C23H27ClN6O4S and a molecular weight of 519.03 g/mol. Its IUPAC name is 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
PubChem CID57300108
Molecular FormulaC23H27ClN6O4S
Molecular Weight519.03 g/mol
Exact Mass518.15
IUPAC Name1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
SMILESCOCCNC(=O)C1(C2(S(=O)(=O)c3ccc4c(NC(N)=NCl)cncc4c3)C=CC=N2)CCCC1
InChIInChI=1S/C23H27ClN6O4S/c1-34-12-11-27-20(31)22(7-2-3-8-22)23(9-4-10-28-23)35(32,33)17-5-6-18-16(13-17)14-26-15-19(18)29-21(25)30-24/h4-6,9-10,13-15H,2-3,7-8,11-12H2,1H3,(H,27,31)(H3,25,29,30)
InChIKeyJEPOJLBOCQBFHL-UHFFFAOYSA-N
XLogP2.55
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.03
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 70067610
2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride
CID 70072006
(2S)-2-[benzyl-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylamino]propanoic acid;hydrochloride
CID 70072678
1-[[2-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrol-2-yl]methyl]-N-[2-(methylamino)ethyl]cyclopentane-1-carboxamide
CID 57178457
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 50822392
1-N'-(2-methoxyethyl)-1-N-[2-(4-sulfamoylphenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108972706
1-[4-[(3-chloro-4-methylphenyl)sulfonylamino]phenyl]-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 50822330
2-chloro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 47101010
1-(4-acetamidophenyl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 50821434
7-acetamido-N-(2-methoxyethyl)-2-methylquinoline-5-carboxamide
CID 50842476
1-(6-chloro-3-pyridinyl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 121376715
1-(2,4-dichlorophenyl)-N-(2-methoxyethyl)cyclobutane-1-carboxamide
CID 110437487

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide (CID 57300108) is 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is COCCNC(=O)C1(C2(S(=O)(=O)c3ccc4c(NC(N)=NCl)cncc4c3)C=CC=N2)CCCC1.
What is the InChIKey of 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
The InChIKey is JEPOJLBOCQBFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4S/c1-34-12-11-27-20(31)22(7-2-3-8-22)23(9-4-10-28-23)35(32,33)17-5-6-18-16(13-17)14-26-15-19(18)29-21(25)30-24/h4-6,9-10,13-15H,2-3,7-8,11-12H2,1H3,(H,27,31)(H3,25,29,30).
What are the key properties of 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide?
1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide has a molecular weight of 519.03 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrol-2-yl]-N-(2-methoxyethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 57300108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).