[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone

C20H23N3O2 — CID 135094498

IUPAC[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
SMILESNc1ccc(C(=O)N2C[C@H]3CCC[C@](O)(c4ccccc4)[C@H]3C2)cn1
InChIInChI=1S/C20H23N3O2/c21-18-9-8-14(11-22-18)19(24)23-12-15-5-4-10-20(25,17(15)13-23)16-6-2-1-3-7-16/h1-3,6-9,11,15,17,25H,4-5,10,12-13H2,(H2,21,22)/t15-,17+,20+/m1/s1
InChIKeyIXERJSUUFRRPQA-SYNHAJSKSA-N
MW337.42 g/mol
LogP2.42
Rot. Bonds2

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

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone (PubChem CID 135094498) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
PubChem CID135094498
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone
SMILESNc1ccc(C(=O)N2C[C@H]3CCC[C@](O)(c4ccccc4)[C@H]3C2)cn1
InChIInChI=1S/C20H23N3O2/c21-18-9-8-14(11-22-18)19(24)23-12-15-5-4-10-20(25,17(15)13-23)16-6-2-1-3-7-16/h1-3,6-9,11,15,17,25H,4-5,10,12-13H2,(H2,21,22)/t15-,17+,20+/m1/s1
InChIKeyIXERJSUUFRRPQA-SYNHAJSKSA-N
XLogP2.42
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 162636432
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]-cyclopent-3-en-1-ylmethanone
CID 135087399
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(tetrazol-1-ylmethyl)phenyl]methanone
CID 135088980
[(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
[(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
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
[(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
[(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
[(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
1-[(3aR,7S,7aS)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-ethoxyethanone
CID 162628668

Frequently Asked Questions

What is the IUPAC name of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone?
The IUPAC name of [(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) is [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone.
What is the SMILES notation for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone?
The canonical SMILES for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone is Nc1ccc(C(=O)N2C[C@H]3CCC[C@](O)(c4ccccc4)[C@H]3C2)cn1.
What is the InChIKey of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone?
The InChIKey is IXERJSUUFRRPQA-SYNHAJSKSA-N. The full InChI is InChI=1S/C20H23N3O2/c21-18-9-8-14(11-22-18)19(24)23-12-15-5-4-10-20(25,17(15)13-23)16-6-2-1-3-7-16/h1-3,6-9,11,15,17,25H,4-5,10,12-13H2,(H2,21,22)/t15-,17+,20+/m1/s1.
What are the key properties of [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone?
[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone has a molecular weight of 337.42 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(6-amino-3-pyridinyl)methanone is sourced from PubChem (CID 135094498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).