[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone

C23H24N4O2 — CID 162638087

IUPAC[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccn2)n[nH]1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H24N4O2/c28-22(21-13-20(25-26-21)19-10-4-5-12-24-19)27-14-16-7-6-11-23(29,18(16)15-27)17-8-2-1-3-9-17/h1-5,8-10,12-13,16,18,29H,6-7,11,14-15H2,(H,25,26)/t16-,18+,23+/m0/s1
InChIKeyAOZCKDHHWBICJV-PRCFCKQXSA-N
MW388.47 g/mol
LogP3.23
Rot. Bonds3

About [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone

[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone (PubChem CID 162638087) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
PubChem CID162638087
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
SMILESO=C(c1cc(-c2ccccn2)n[nH]1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C23H24N4O2/c28-22(21-13-20(25-26-21)19-10-4-5-12-24-19)27-14-16-7-6-11-23(29,18(16)15-27)17-8-2-1-3-9-17/h1-5,8-10,12-13,16,18,29H,6-7,11,14-15H2,(H,25,26)/t16-,18+,23+/m0/s1
InChIKeyAOZCKDHHWBICJV-PRCFCKQXSA-N
XLogP3.23
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
CID 135094498
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 135087399
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-anilinopyrimidin-5-yl)methanone
CID 162633644
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 135106968
(3S,4R)-4-phenyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 70716066
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157016122
3-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
CID 162628912
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 135096939
[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 164689714
1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
CID 162628668
(3S)-N-cyclopropyl-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 92892702
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 135116955

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone (CID 162638087) is [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone is O=C(c1cc(-c2ccccn2)n[nH]1)N1C[C@@H]2CCC[C@@](O)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is AOZCKDHHWBICJV-PRCFCKQXSA-N. The full InChI is InChI=1S/C23H24N4O2/c28-22(21-13-20(25-26-21)19-10-4-5-12-24-19)27-14-16-7-6-11-23(29,18(16)15-27)17-8-2-1-3-9-17/h1-5,8-10,12-13,16,18,29H,6-7,11,14-15H2,(H,25,26)/t16-,18+,23+/m0/s1.
What are the key properties of [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone?
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 388.47 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 162638087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).