1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone

C25H31NO5 — CID 67714344

IUPAC1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2C(C1)C(O)(c1ccccc1OC)CCC2(C)O
InChIInChI=1S/C25H31NO5/c1-24(28)12-13-25(29,18-9-5-7-11-22(18)31-3)20-16-26(15-19(20)24)23(27)14-17-8-4-6-10-21(17)30-2/h4-11,19-20,28-29H,12-16H2,1-3H3
InChIKeyIUJQNYTVDJKJGQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.75
Rot. Bonds5

About 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone

1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 67714344) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone
PubChem CID67714344
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2C(C1)C(O)(c1ccccc1OC)CCC2(C)O
InChIInChI=1S/C25H31NO5/c1-24(28)12-13-25(29,18-9-5-7-11-22(18)31-3)20-16-26(15-19(20)24)23(27)14-17-8-4-6-10-21(17)30-2/h4-11,19-20,28-29H,12-16H2,1-3H3
InChIKeyIUJQNYTVDJKJGQ-UHFFFAOYSA-N
XLogP2.75
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone with MolForge

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Related Compounds

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-[5-(azidomethyl)-7-hydroxy-7-(2-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 86752422
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-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
1-(4-hydroxy-4-methyl-2,3-dihydroquinolin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 110709639
(Z)-1-[(4S)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-[(Z)-prop-1-enyl]hex-3-en-5-yn-1-one
CID 167031599
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72849634
1-(3-amino-5-methylpiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 79993746
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72903184
1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-(2-methoxyphenyl)ethanone
CID 114778686
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone (CID 67714344) is 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CC2C(C1)C(O)(c1ccccc1OC)CCC2(C)O.
What is the InChIKey of 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
The InChIKey is IUJQNYTVDJKJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-24(28)12-13-25(29,18-9-5-7-11-22(18)31-3)20-16-26(15-19(20)24)23(27)14-17-8-4-6-10-21(17)30-2/h4-11,19-20,28-29H,12-16H2,1-3H3.
What are the key properties of 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone?
1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 425.53 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 67714344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).