1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone

C25H30N4O4 — CID 86752422

IUPAC1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2CC(CN=[N+]=[N-])CC(O)(c3ccccc3OC)C2C1
InChIInChI=1S/C25H30N4O4/c1-32-22-9-5-3-7-18(22)12-24(30)29-15-19-11-17(14-27-28-26)13-25(31,21(19)16-29)20-8-4-6-10-23(20)33-2/h3-10,17,19,21,31H,11-16H2,1-2H3
InChIKeyDYXIBQWZQSXEIM-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.93
Rot. Bonds7

About 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone

1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 86752422) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID86752422
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2CC(CN=[N+]=[N-])CC(O)(c3ccccc3OC)C2C1
InChIInChI=1S/C25H30N4O4/c1-32-22-9-5-3-7-18(22)12-24(30)29-15-19-11-17(14-27-28-26)13-25(31,21(19)16-29)20-8-4-6-10-23(20)33-2/h3-10,17,19,21,31H,11-16H2,1-2H3
InChIKeyDYXIBQWZQSXEIM-UHFFFAOYSA-N
XLogP3.93
TPSA107.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 67660448
1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 67714344
1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 67660598
1-(3-amino-5-methylpiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 79993746
(2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one
CID 22872288
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenyl)ethanone
CID 146080476
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72849634
1-[(3aS,4S,5S,7aS)-4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone
CID 57229139
1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone
CID 67804680
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 114778686
1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone
CID 70380773

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone (CID 86752422) is 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CC2CC(CN=[N+]=[N-])CC(O)(c3ccccc3OC)C2C1.
What is the InChIKey of 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is DYXIBQWZQSXEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-32-22-9-5-3-7-18(22)12-24(30)29-15-19-11-17(14-27-28-26)13-25(31,21(19)16-29)20-8-4-6-10-23(20)33-2/h3-10,17,19,21,31H,11-16H2,1-2H3.
What are the key properties of 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 450.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 86752422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).