(3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C16H23NO — CID 154523461

IUPAC(3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCOc1cccc([C@@H]2CCC[C@@H]3CN(C)C[C@H]32)c1
InChIInChI=1S/C16H23NO/c1-17-10-13-6-4-8-15(16(13)11-17)12-5-3-7-14(9-12)18-2/h3,5,7,9,13,15-16H,4,6,8,10-11H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyBTRGGKZCEQRIGU-VNQPRFMTSA-N
MW245.37 g/mol
LogP3.14
Rot. Bonds2

About (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 154523461) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID154523461
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCOc1cccc([C@@H]2CCC[C@@H]3CN(C)C[C@H]32)c1
InChIInChI=1S/C16H23NO/c1-17-10-13-6-4-8-15(16(13)11-17)12-5-3-7-14(9-12)18-2/h3,5,7,9,13,15-16H,4,6,8,10-11H2,1-2H3/t13-,15+,16-/m1/s1
InChIKeyBTRGGKZCEQRIGU-VNQPRFMTSA-N
XLogP3.14
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole 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

(7aS)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67620004
(4S,7aR)-2-methyl-4-[3-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 67739877
2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62605139
4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 77324450
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octane
CID 19802591
2-(3-methoxyphenyl)-1-methyl-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole
CID 10753792
2-(3-methoxyphenyl)-1-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydrocyclohepta[b]pyridine
CID 10849883
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
4-(3-methoxyphenyl)-1-methylpiperidine
CID 3030189
2-(3-methoxyphenyl)-N-methylcyclohexan-1-amine
CID 62603851
N-ethyl-2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62604232

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 154523461) is (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is COc1cccc([C@@H]2CCC[C@@H]3CN(C)C[C@H]32)c1.
What is the InChIKey of (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is BTRGGKZCEQRIGU-VNQPRFMTSA-N. The full InChI is InChI=1S/C16H23NO/c1-17-10-13-6-4-8-15(16(13)11-17)12-5-3-7-14(9-12)18-2/h3,5,7,9,13,15-16H,4,6,8,10-11H2,1-2H3/t13-,15+,16-/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 245.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-(3-methoxyphenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 154523461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).