(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C21H25NO — CID 54223220

IUPAC(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cccc(C[C@@H]2C3CCc4ccccc4[C@@H]3CN2C)c1
InChIInChI=1S/C21H25NO/c1-22-14-20-18-9-4-3-7-16(18)10-11-19(20)21(22)13-15-6-5-8-17(12-15)23-2/h3-9,12,19-21H,10-11,13-14H2,1-2H3/t19?,20-,21+/m0/s1
InChIKeyQEBPTSMPERQUGK-GJGLBJJNSA-N
MW307.44 g/mol
LogP3.90
Rot. Bonds3

About (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 54223220) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID54223220
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cccc(C[C@@H]2C3CCc4ccccc4[C@@H]3CN2C)c1
InChIInChI=1S/C21H25NO/c1-22-14-20-18-9-4-3-7-16(18)10-11-19(20)21(22)13-15-6-5-8-17(12-15)23-2/h3-9,12,19-21H,10-11,13-14H2,1-2H3/t19?,20-,21+/m0/s1
InChIKeyQEBPTSMPERQUGK-GJGLBJJNSA-N
XLogP3.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793230
(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 67854144
7-methoxy-2-methyl-3-(3-phenylpropyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793364
3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793338
(3R,9bS)-2-methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 54459093
3-benzyl-7-bromo-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;methanesulfonic acid
CID 19793197
7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
CID 19793325
(3-methoxyphenyl)methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 6941881
N-[2-(3-methoxyphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 103777702
3-[(3-fluorophenyl)methyl]-6,7,9-trimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793176
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
2-ethyl-3-[(3-fluorophenyl)methyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793368

Frequently Asked Questions

What is the IUPAC name of (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 54223220) is (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is COc1cccc(C[C@@H]2C3CCc4ccccc4[C@@H]3CN2C)c1.
What is the InChIKey of (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is QEBPTSMPERQUGK-GJGLBJJNSA-N. The full InChI is InChI=1S/C21H25NO/c1-22-14-20-18-9-4-3-7-16(18)10-11-19(20)21(22)13-15-6-5-8-17(12-15)23-2/h3-9,12,19-21H,10-11,13-14H2,1-2H3/t19?,20-,21+/m0/s1.
What are the key properties of (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 307.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 54223220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).