[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone

C19H22N4O2 — CID 118780102

IUPAC[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCOc1nc(-c2cccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)nn1C
InChIInChI=1S/C19H22N4O2/c1-22-19(25-2)20-17(21-22)13-8-5-9-14(10-13)18(24)23-11-15-6-3-4-7-16(15)12-23/h3-5,8-10,15-16H,6-7,11-12H2,1-2H3/t15-,16+
InChIKeyAZVJKBPTURQQIN-IYBDPMFKSA-N
MW338.41 g/mol
LogP2.53
Rot. Bonds3

About [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone

[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone (PubChem CID 118780102) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
PubChem CID118780102
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone
SMILESCOc1nc(-c2cccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)nn1C
InChIInChI=1S/C19H22N4O2/c1-22-19(25-2)20-17(21-22)13-8-5-9-14(10-13)18(24)23-11-15-6-3-4-7-16(15)12-23/h3-5,8-10,15-16H,6-7,11-12H2,1-2H3/t15-,16+
InChIKeyAZVJKBPTURQQIN-IYBDPMFKSA-N
XLogP2.53
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxyazetidin-1-yl)-[3-(6-methoxy-2-pyridinyl)phenyl]methanone
CID 118772155
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(3-amino-1H-indazol-5-yl)phenyl]methanone
CID 122557539
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 118763152
[(3aR,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 97083074
5-methoxy-1-methyl-3-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazole
CID 121497591
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanone
CID 97246035
[3-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-[(3S)-3-(2-methylphenyl)piperidin-1-yl]methanone
CID 125167211
(3aS,6aS)-5-[3-(2-methoxyphenyl)benzoyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 163317338
[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 131945890
6-[3-(3-azabicyclo[3.3.1]nonane-3-carbonyl)phenyl]-5-methoxypyridine-2-carboxylic acid
CID 171153393

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone?
The IUPAC name of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone (CID 118780102) is [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone.
What is the SMILES notation for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone?
The canonical SMILES for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone is COc1nc(-c2cccc(C(=O)N3C[C@H]4CC=CC[C@H]4C3)c2)nn1C.
What is the InChIKey of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone?
The InChIKey is AZVJKBPTURQQIN-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-22-19(25-2)20-17(21-22)13-8-5-9-14(10-13)18(24)23-11-15-6-3-4-7-16(15)12-23/h3-5,8-10,15-16H,6-7,11-12H2,1-2H3/t15-,16+.
What are the key properties of [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone?
[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone has a molecular weight of 338.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)phenyl]methanone is sourced from PubChem (CID 118780102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).