(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

C30H31NO3 — CID 22843241

IUPAC(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESCOc1ccccc1[C@@H](C)C(=O)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C30H31NO3/c1-21(24-15-9-10-16-28(24)34-2)29(33)31-19-25-26(20-31)30(18-17-27(25)32,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,25-26H,17-20H2,1-2H3/t21-,25+,26-/m1/s1
InChIKeyNATHOZZSXBVIQY-QGUKFAFCSA-N
MW453.58 g/mol
LogP5.22
Rot. Bonds5

About (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one

(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (PubChem CID 22843241) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
PubChem CID22843241
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
SMILESCOc1ccccc1[C@@H](C)C(=O)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C30H31NO3/c1-21(24-15-9-10-16-28(24)34-2)29(33)31-19-25-26(20-31)30(18-17-27(25)32,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,25-26H,17-20H2,1-2H3/t21-,25+,26-/m1/s1
InChIKeyNATHOZZSXBVIQY-QGUKFAFCSA-N
XLogP5.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,7aR)-2-[(2S)-2-hydroxy-2-phenylacetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843232
1-[4,5-dihydroxy-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-2-(2-methoxyphenyl)propan-1-one
CID 18994370
7,7-diphenyl-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67916054
tert-butyl N-[(2S)-3-[(3aR,7aR)-7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl]-3-oxo-2-phenylpropyl]carbamate
CID 22843234
(3aR,7aR)-2-[C-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbonimidoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 22843226
methyl 2-[[1-(7-oxo-4,4-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-2-yl)-2-phenylethylidene]amino]acetate
CID 67916083
2-(C-benzyl-N-methylcarbonimidoyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67915795
2-[2-(2,6-dichlorophenyl)acetyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one
CID 67916021
(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
tert-butyl (3aS,4S,7aS)-4-fluoro-4-(2-methoxyphenyl)-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindole-2-carboxylate
CID 57167112
3-(2-methoxyphenyl)-2-oxobutanoic acid
CID 70150557
(3aR,7aR)-7,7-diphenyl-2,3,3a,5,6,7a-hexahydro-1H-isoindol-4-one;hydrochloride
CID 22843247

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The IUPAC name of (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one (CID 22843241) is (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one.
What is the SMILES notation for (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The canonical SMILES for (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is COc1ccccc1[C@@H](C)C(=O)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
The InChIKey is NATHOZZSXBVIQY-QGUKFAFCSA-N. The full InChI is InChI=1S/C30H31NO3/c1-21(24-15-9-10-16-28(24)34-2)29(33)31-19-25-26(20-31)30(18-17-27(25)32,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,25-26H,17-20H2,1-2H3/t21-,25+,26-/m1/s1.
What are the key properties of (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one?
(3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one has a molecular weight of 453.58 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2R)-2-(2-methoxyphenyl)propanoyl]-7,7-diphenyl-1,3,3a,5,6,7a-hexahydroisoindol-4-one is sourced from PubChem (CID 22843241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).