N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

C17H26N6O3S — CID 154566530

IUPACN-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CCC[C@H](NC(=O)c3cnn4ccn(C)c34)[C@@H]2C1
InChIInChI=1S/C17H26N6O3S/c1-20(2)27(25,26)22-10-12-5-4-6-15(14(12)11-22)19-16(24)13-9-18-23-8-7-21(3)17(13)23/h7-9,12,14-15H,4-6,10-11H2,1-3H3,(H,19,24)/t12-,14+,15-/m0/s1
InChIKeyBNXXEVYWQPTAAK-CFVMTHIKSA-N
MW394.50 g/mol
LogP0.31
Rot. Bonds4

About N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide

N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (PubChem CID 154566530) has the molecular formula C17H26N6O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
PubChem CID154566530
Molecular FormulaC17H26N6O3S
Molecular Weight394.50 g/mol
Exact Mass394.18
IUPAC NameN-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
SMILESCN(C)S(=O)(=O)N1C[C@@H]2CCC[C@H](NC(=O)c3cnn4ccn(C)c34)[C@@H]2C1
InChIInChI=1S/C17H26N6O3S/c1-20(2)27(25,26)22-10-12-5-4-6-15(14(12)11-22)19-16(24)13-9-18-23-8-7-21(3)17(13)23/h7-9,12,14-15H,4-6,10-11H2,1-3H3,(H,19,24)/t12-,14+,15-/m0/s1
InChIKeyBNXXEVYWQPTAAK-CFVMTHIKSA-N
XLogP0.31
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide with MolForge

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Related Compounds

N-ethyl-N-({3-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine
CID 56717159
7-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-3-ylcarbonyl]-1-methyl-1H-imidazo[1,2-b]pyrazole
CID 50958617
N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 50962426
5-cyclohexyl-N-(3-imidazol-1-ylpropyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136071891
5-cyclohexyl-N-(3-imidazol-1-ylpropyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142866489
2-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]-2,7-diazaspiro[4.5]decane
CID 56751535
1-methyl-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 56759551
[(5S)-2,9-diazaspiro[4.5]decan-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 95207652
[(5R)-2,9-diazaspiro[4.5]decan-2-yl]-(1-methylimidazo[2,1-e]pyrazol-7-yl)methanone
CID 95207653
1-methyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 118774175
N-{rac-(3aR,6R,7aS)-3a-methoxy-1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]octahydro-1H-indol-6-yl}acetamide
CID 122561418
N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide
CID 122565506

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The IUPAC name of N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide (CID 154566530) is N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide.
What is the SMILES notation for N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The canonical SMILES for N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is CN(C)S(=O)(=O)N1C[C@@H]2CCC[C@H](NC(=O)c3cnn4ccn(C)c34)[C@@H]2C1.
What is the InChIKey of N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
The InChIKey is BNXXEVYWQPTAAK-CFVMTHIKSA-N. The full InChI is InChI=1S/C17H26N6O3S/c1-20(2)27(25,26)22-10-12-5-4-6-15(14(12)11-22)19-16(24)13-9-18-23-8-7-21(3)17(13)23/h7-9,12,14-15H,4-6,10-11H2,1-3H3,(H,19,24)/t12-,14+,15-/m0/s1.
What are the key properties of N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide?
N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,7aR)-2-(dimethylsulfamoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide is sourced from PubChem (CID 154566530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).