7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole

C21H25NO2 — CID 19793325

IUPAC7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
SMILESCOc1cccc(CC2NCC3c4ccc(OC)cc4CCC23)c1
InChIInChI=1S/C21H25NO2/c1-23-16-5-3-4-14(10-16)11-21-19-8-6-15-12-17(24-2)7-9-18(15)20(19)13-22-21/h3-5,7,9-10,12,19-22H,6,8,11,13H2,1-2H3
InChIKeyCRQCRNUUFLFGQL-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.56
Rot. Bonds4

About 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole

7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole (PubChem CID 19793325) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
PubChem CID19793325
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
SMILESCOc1cccc(CC2NCC3c4ccc(OC)cc4CCC23)c1
InChIInChI=1S/C21H25NO2/c1-23-16-5-3-4-14(10-16)11-21-19-8-6-15-12-17(24-2)7-9-18(15)20(19)13-22-21/h3-5,7,9-10,12,19-22H,6,8,11,13H2,1-2H3
InChIKeyCRQCRNUUFLFGQL-UHFFFAOYSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole with MolForge

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Related Compounds

(3R,9bR)-3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 54223220
3-[(3-methoxyphenyl)methyl]-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793230
(4R,4aS,10bR)-8-methoxy-4-propyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isothiochromene
CID 54752033
(1S,2R)-1-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10611903
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 22643314
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
7-methoxy-2-methyl-3-(3-phenylpropyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793364
3-methoxy-17-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 14583318
2-benzyl-3-(3-methoxyphenyl)pyrrolidine
CID 62720607
3-methoxy-16-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 123535129
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 14055916
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The IUPAC name of 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole (CID 19793325) is 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole.
What is the SMILES notation for 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The canonical SMILES for 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole is COc1cccc(CC2NCC3c4ccc(OC)cc4CCC23)c1.
What is the InChIKey of 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
The InChIKey is CRQCRNUUFLFGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-23-16-5-3-4-14(10-16)11-21-19-8-6-15-12-17(24-2)7-9-18(15)20(19)13-22-21/h3-5,7,9-10,12,19-22H,6,8,11,13H2,1-2H3.
What are the key properties of 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole?
7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole has a molecular weight of 323.44 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(3-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole is sourced from PubChem (CID 19793325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).