(3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide

C15H22N6O — CID 137064266

IUPAC(3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
SMILESCc1nn(C)c2n[nH]c(NC(=O)[C@@]34CCCC[C@H]3CNC4)c12
InChIInChI=1S/C15H22N6O/c1-9-11-12(18-19-13(11)21(2)20-9)17-14(22)15-6-4-3-5-10(15)7-16-8-15/h10,16H,3-8H2,1-2H3,(H2,17,18,19,22)/t10-,15+/m0/s1
InChIKeyMHRAGASUMWYDLA-ZUZCIYMTSA-N
MW302.38 g/mol
LogP1.32
Rot. Bonds2

About (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide

(3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide (PubChem CID 137064266) has the molecular formula C15H22N6O and a molecular weight of 302.38 g/mol. Its IUPAC name is (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
PubChem CID137064266
Molecular FormulaC15H22N6O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name(3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
SMILESCc1nn(C)c2n[nH]c(NC(=O)[C@@]34CCCC[C@H]3CNC4)c12
InChIInChI=1S/C15H22N6O/c1-9-11-12(18-19-13(11)21(2)20-9)17-14(22)15-6-4-3-5-10(15)7-16-8-15/h10,16H,3-8H2,1-2H3,(H2,17,18,19,22)/t10-,15+/m0/s1
InChIKeyMHRAGASUMWYDLA-ZUZCIYMTSA-N
XLogP1.32
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-2-(1-hydroxycyclohexyl)acetamide
CID 136926147
2-amino-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)cyclooctane-1-carboxamide
CID 137049990
4-(aminomethyl)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)oxane-4-carboxamide
CID 137095499
N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 137095502
2-[(1S,2R)-2-aminocyclopentyl]-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)acetamide;hydrochloride
CID 137169883
2-amino-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-2-(oxan-4-yl)acetamide
CID 137104610
(2S,5R)-5-(aminomethyl)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)oxolane-2-carboxamide;hydrochloride
CID 137104607
3-amino-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-2,2-dimethylpropanamide
CID 137049932
cis-(1R,2S)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-2-phenylcyclopropane-1-carboxamide
CID 136759892
(3aS,6aS)-N-propyl-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3a-carboxamide
CID 130610210
(Z)-N-[2-[(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 136911606
N-(4-ethyl-6-methyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-4-fluoro-4-methylcyclohexane-1-carboxamide
CID 166292635

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide?
The IUPAC name of (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide (CID 137064266) is (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide.
What is the SMILES notation for (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide?
The canonical SMILES for (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide is Cc1nn(C)c2n[nH]c(NC(=O)[C@@]34CCCC[C@H]3CNC4)c12.
What is the InChIKey of (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide?
The InChIKey is MHRAGASUMWYDLA-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H22N6O/c1-9-11-12(18-19-13(11)21(2)20-9)17-14(22)15-6-4-3-5-10(15)7-16-8-15/h10,16H,3-8H2,1-2H3,(H2,17,18,19,22)/t10-,15+/m0/s1.
What are the key properties of (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide?
(3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-(4,6-dimethyl-2H-pyrazolo[3,4-c]pyrazol-3-yl)-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide is sourced from PubChem (CID 137064266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).