[(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone

C21H26N4O — CID 126827701

IUPAC[(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(N1CCc2c(cnn2-c2ccccc2)C1)[C@@]12CCCC[C@@H]1CNC2
InChIInChI=1S/C21H26N4O/c26-20(21-10-5-4-6-17(21)13-22-15-21)24-11-9-19-16(14-24)12-23-25(19)18-7-2-1-3-8-18/h1-3,7-8,12,17,22H,4-6,9-11,13-15H2/t17-,21-/m1/s1
InChIKeyLDHFCDWFUZBDBY-DYESRHJHSA-N
MW350.47 g/mol
LogP2.54
Rot. Bonds2

About [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone

[(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone (PubChem CID 126827701) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone
PubChem CID126827701
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name[(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone
SMILESO=C(N1CCc2c(cnn2-c2ccccc2)C1)[C@@]12CCCC[C@@H]1CNC2
InChIInChI=1S/C21H26N4O/c26-20(21-10-5-4-6-17(21)13-22-15-21)24-11-9-19-16(14-24)12-23-25(19)18-7-2-1-3-8-18/h1-3,7-8,12,17,22H,4-6,9-11,13-15H2/t17-,21-/m1/s1
InChIKeyLDHFCDWFUZBDBY-DYESRHJHSA-N
XLogP2.54
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone with MolForge

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Related Compounds

(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 126827187
1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 90787566
3,3,3-trifluoro-2-hydroxy-2-methyl-1-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 126527187
[1-(cyclopropylmethyl)pyrazol-4-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone
CID 166248144
1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
CID 84679841
1-[3-[2-oxo-2-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)ethyl]morpholin-4-yl]prop-2-en-1-one
CID 172887224
(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681982
1-[3-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 154856754
[(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 171915187
N-[5-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-pyridinyl]acetamide
CID 171678951
[(2R,3aR,7aR)-2-[(3-phenylcyclobutylidene)methyl]-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 144510717
1-phenyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 128605086

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone?
The IUPAC name of [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone (CID 126827701) is [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone.
What is the SMILES notation for [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone?
The canonical SMILES for [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone is O=C(N1CCc2c(cnn2-c2ccccc2)C1)[C@@]12CCCC[C@@H]1CNC2.
What is the InChIKey of [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone?
The InChIKey is LDHFCDWFUZBDBY-DYESRHJHSA-N. The full InChI is InChI=1S/C21H26N4O/c26-20(21-10-5-4-6-17(21)13-22-15-21)24-11-9-19-16(14-24)12-23-25(19)18-7-2-1-3-8-18/h1-3,7-8,12,17,22H,4-6,9-11,13-15H2/t17-,21-/m1/s1.
What are the key properties of [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone?
[(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone has a molecular weight of 350.47 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS)-1,2,3,4,5,6,7,7a-octahydroisoindol-3a-yl]-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)methanone is sourced from PubChem (CID 126827701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).