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

C24H26N4O3 — CID 124824451

IUPAC[(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCOc1cccc([C@]2(O)CCC[C@@H]3CN(C(=O)c4ccc(-n5cnnc5)cc4)C[C@H]32)c1
InChIInChI=1S/C24H26N4O3/c1-31-21-6-2-5-19(12-21)24(30)11-3-4-18-13-27(14-22(18)24)23(29)17-7-9-20(10-8-17)28-15-25-26-16-28/h2,5-10,12,15-16,18,22,30H,3-4,11,13-14H2,1H3/t18-,22-,24-/m1/s1
InChIKeyLHIGPQKPJOLXIY-IHLLOCCUSA-N
MW418.50 g/mol
LogP3.04
Rot. Bonds4

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

[(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 124824451) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID124824451
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCOc1cccc([C@]2(O)CCC[C@@H]3CN(C(=O)c4ccc(-n5cnnc5)cc4)C[C@H]32)c1
InChIInChI=1S/C24H26N4O3/c1-31-21-6-2-5-19(12-21)24(30)11-3-4-18-13-27(14-22(18)24)23(29)17-7-9-20(10-8-17)28-15-25-26-16-28/h2,5-10,12,15-16,18,22,30H,3-4,11,13-14H2,1H3/t18-,22-,24-/m1/s1
InChIKeyLHIGPQKPJOLXIY-IHLLOCCUSA-N
XLogP3.04
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110220461
[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 51594942
[(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]-(6-amino-3-pyridinyl)methanone
CID 135094498
[(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
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188
[(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
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 124796759
2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 110223332
cis-(1R,2S)-1-(3-methoxyphenyl)-2-(methylamino)cyclopentan-1-ol
CID 57265905
[3-(2-methylphenoxy)azetidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 56756894

Frequently Asked Questions

What is the IUPAC name of [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (CID 124824451) is [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is COc1cccc([C@]2(O)CCC[C@@H]3CN(C(=O)c4ccc(-n5cnnc5)cc4)C[C@H]32)c1.
What is the InChIKey of [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is LHIGPQKPJOLXIY-IHLLOCCUSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-21-6-2-5-19(12-21)24(30)11-3-4-18-13-27(14-22(18)24)23(29)17-7-9-20(10-8-17)28-15-25-26-16-28/h2,5-10,12,15-16,18,22,30H,3-4,11,13-14H2,1H3/t18-,22-,24-/m1/s1.
What are the key properties of [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
[(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 418.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 124824451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).