1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone

C36H37NO4 — CID 67804680

IUPAC1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC3[C@H](C2)C(c2ccccc2)(c2ccccc2)CCC3(O)c2ccccc2OC)c1
InChIInChI=1S/C36H37NO4/c1-40-29-17-11-12-26(22-29)23-34(38)37-24-31-32(25-37)36(39,30-18-9-10-19-33(30)41-2)21-20-35(31,27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-19,22,31-32,39H,20-21,23-25H2,1-2H3/t31-,32?,36?/m0/s1
InChIKeyZRCLJXSPAJPBGO-AQYZJEGOSA-N
MW547.70 g/mol
LogP5.99
Rot. Bonds7

About 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone

1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 67804680) has the molecular formula C36H37NO4 and a molecular weight of 547.70 g/mol. Its IUPAC name is 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID67804680
Molecular FormulaC36H37NO4
Molecular Weight547.70 g/mol
Exact Mass547.27
IUPAC Name1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC3[C@H](C2)C(c2ccccc2)(c2ccccc2)CCC3(O)c2ccccc2OC)c1
InChIInChI=1S/C36H37NO4/c1-40-29-17-11-12-26(22-29)23-34(38)37-24-31-32(25-37)36(39,30-18-9-10-19-33(30)41-2)21-20-35(31,27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-19,22,31-32,39H,20-21,23-25H2,1-2H3/t31-,32?,36?/m0/s1
InChIKeyZRCLJXSPAJPBGO-AQYZJEGOSA-N
XLogP5.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[4,7-dihydroxy-4-(2-methoxyphenyl)-7-methyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)ethanone
CID 67714344
(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
4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol
CID 19376827
(7aS)-4-(2-methoxyphenyl)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-ol;hydrochloride
CID 67803841
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
[3-[(3aR,4R,5R,7aR)-4-(2,5-dimethoxyphenyl)-4,5-dihydroxy-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxopropyl]-benzyl-diethylazanium
CID 15379427
1-[2-(3-methoxyphenyl)acetyl]-N-methylazetidine-3-carboxamide
CID 136532081
2-(3-methoxyphenyl)-1-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 121096693
1-(2-benzyl-6-methylmorpholin-4-yl)-2-(3-methoxyphenyl)ethanone
CID 110706988
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-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 124821230

Frequently Asked Questions

What is the IUPAC name of 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 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) is 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CC3[C@H](C2)C(c2ccccc2)(c2ccccc2)CCC3(O)c2ccccc2OC)c1.
What is the InChIKey of 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is ZRCLJXSPAJPBGO-AQYZJEGOSA-N. The full InChI is InChI=1S/C36H37NO4/c1-40-29-17-11-12-26(22-29)23-34(38)37-24-31-32(25-37)36(39,30-18-9-10-19-33(30)41-2)21-20-35(31,27-13-5-3-6-14-27)28-15-7-4-8-16-28/h3-19,22,31-32,39H,20-21,23-25H2,1-2H3/t31-,32?,36?/m0/s1.
What are the key properties of 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone?
1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 547.70 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7aS)-4-hydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 67804680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).