trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide

C16H20N4O3S — CID 142447992

IUPACtrans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1cc2cc(S(=O)(=O)N(C)C)cc(N)c2cn1
InChIInChI=1S/C16H20N4O3S/c1-9-4-12(9)16(21)19-15-6-10-5-11(24(22,23)20(2)3)7-14(17)13(10)8-18-15/h5-9,12H,4,17H2,1-3H3,(H,18,19,21)/t9-,12-/m1/s1
InChIKeyZDPFRPYGKNYBPD-BXKDBHETSA-N
MW348.43 g/mol
LogP1.66
Rot. Bonds4

About trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide (PubChem CID 142447992) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
PubChem CID142447992
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Nametrans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1cc2cc(S(=O)(=O)N(C)C)cc(N)c2cn1
InChIInChI=1S/C16H20N4O3S/c1-9-4-12(9)16(21)19-15-6-10-5-11(24(22,23)20(2)3)7-14(17)13(10)8-18-15/h5-9,12H,4,17H2,1-3H3,(H,18,19,21)/t9-,12-/m1/s1
InChIKeyZDPFRPYGKNYBPD-BXKDBHETSA-N
XLogP1.66
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-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

cis-(1R,2S)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-methylcyclopropane-1-carboxamide
CID 139468919
cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 159956287
trans-(1R,2R)-N-[8-amino-6-(1H-pyrazol-4-yl)-2,7-naphthyridin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 139469104
trans-(1S,2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 9093768
cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343190
N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-methylcyclobutane-1-carboxamide
CID 135345039
N-[8-amino-6-(2-cyano-6-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 140921627
trans-(1S,2S)-N-[8-amino-6-[(2E,4Z)-3-methyl-5-(methylideneamino)penta-2,4-dien-2-yl]-2,7-naphthyridin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 139469060
trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921224
cis-(1R,2S)-N-[8-amino-6-(2-ethylpyrazol-3-yl)-2,7-naphthyridin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 163936268
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 159287184

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide (CID 142447992) is trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide is C[C@@H]1C[C@H]1C(=O)Nc1cc2cc(S(=O)(=O)N(C)C)cc(N)c2cn1.
What is the InChIKey of trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is ZDPFRPYGKNYBPD-BXKDBHETSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9-4-12(9)16(21)19-15-6-10-5-11(24(22,23)20(2)3)7-14(17)13(10)8-18-15/h5-9,12H,4,17H2,1-3H3,(H,18,19,21)/t9-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[8-amino-6-(dimethylsulfamoyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 142447992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).