1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide

C20H27ClN6O3S — CID 59106441

IUPAC1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
SMILESCCCN(C)C(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIInChI=1S/C20H27ClN6O3S/c1-3-10-27(2)18(28)20(8-4-5-9-20)26-31(29,30)13-6-7-14-15(11-13)17(25-19(22)23)24-12-16(14)21/h6-7,11-12,26H,3-5,8-10H2,1-2H3,(H4,22,23,24,25)
InChIKeyXAEQWWUIYSAVNZ-UHFFFAOYSA-N
MW467.00 g/mol
LogP2.25
Rot. Bonds7

About 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide

1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide (PubChem CID 59106441) has the molecular formula C20H27ClN6O3S and a molecular weight of 467.00 g/mol. Its IUPAC name is 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
PubChem CID59106441
Molecular FormulaC20H27ClN6O3S
Molecular Weight467.00 g/mol
Exact Mass466.16
IUPAC Name1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
SMILESCCCN(C)C(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIInChI=1S/C20H27ClN6O3S/c1-3-10-27(2)18(28)20(8-4-5-9-20)26-31(29,30)13-6-7-14-15(11-13)17(25-19(22)23)24-12-16(14)21/h6-7,11-12,26H,3-5,8-10H2,1-2H3,(H4,22,23,24,25)
InChIKeyXAEQWWUIYSAVNZ-UHFFFAOYSA-N
XLogP2.25
TPSA143.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclohexane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclohexyl)isoquinoline-7-sulfonamide
CID 160739197
2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 59106452
2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
CID 59106399
2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
CID 157271652
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-propylamino]cyclopentane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclopentyl)-N-propylisoquinoline-7-sulfonamide
CID 162063663
2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 54399587
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanoic acid;hydrochloride
CID 16657953
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-2-methylpropanamide;hydrochloride
CID 18698207
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid;2-[4-chloro-7-(propan-2-ylsulfamoyl)isoquinolin-1-yl]guanidine;1,4-dichloro-N-propan-2-ylisoquinoline-7-sulfonamide
CID 158586801
(2S)-2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]butanedioic acid
CID 57257304
ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate
CID 18698267

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide (CID 59106441) is 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide is CCCN(C)C(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1.
What is the InChIKey of 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide?
The InChIKey is XAEQWWUIYSAVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O3S/c1-3-10-27(2)18(28)20(8-4-5-9-20)26-31(29,30)13-6-7-14-15(11-13)17(25-19(22)23)24-12-16(14)21/h6-7,11-12,26H,3-5,8-10H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide?
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide has a molecular weight of 467.00 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide is sourced from PubChem (CID 59106441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).