(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C16H23NO2 — CID 54374242

IUPAC(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCN1C[C@H]2CCc3c(ccc(OC)c3OC)[C@@H]2C1
InChIInChI=1S/C16H23NO2/c1-4-17-9-11-5-6-13-12(14(11)10-17)7-8-15(18-2)16(13)19-3/h7-8,11,14H,4-6,9-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyUVIYYAQNRUMBQS-BXUZGUMPSA-N
MW261.37 g/mol
LogP2.69
Rot. Bonds3

About (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 54374242) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID54374242
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCCN1C[C@H]2CCc3c(ccc(OC)c3OC)[C@@H]2C1
InChIInChI=1S/C16H23NO2/c1-4-17-9-11-5-6-13-12(14(11)10-17)7-8-15(18-2)16(13)19-3/h7-8,11,14H,4-6,9-10H2,1-3H3/t11-,14-/m1/s1
InChIKeyUVIYYAQNRUMBQS-BXUZGUMPSA-N
XLogP2.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole 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

2-[3-(furan-2-yl)propyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 85101194
3-benzyl-6,7-dimethoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793338
(1S)-4,5-dimethoxy-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1H-inden-1-amine
CID 124843881
(4aS)-4-benzyl-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 163741651
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-6,7-dimethyl-1H-quinazoline-2,4-dione
CID 10606657
[(4aR)-7,8-dimethoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-naphthalen-1-ylmethanone
CID 58294457
3-[2-[(3aS,9bS)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
CID 102005126
4-[(5,6-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]morpholine
CID 3053541
1,2-dimethoxy-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-5-ol
CID 23730575
(3aR,9bR)-6-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10614708
N-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2-amino-4,5-dimethoxybenzamide
CID 10526419
3-[2-[(3aS,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-1H-[1]benzothiolo[3,2-d]pyrimidin-1-ium-2,4-dione chloride
CID 10648541

Frequently Asked Questions

What is the IUPAC name of (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 54374242) is (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is CCN1C[C@H]2CCc3c(ccc(OC)c3OC)[C@@H]2C1.
What is the InChIKey of (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is UVIYYAQNRUMBQS-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-17-9-11-5-6-13-12(14(11)10-17)7-8-15(18-2)16(13)19-3/h7-8,11,14H,4-6,9-10H2,1-3H3/t11-,14-/m1/s1.
What are the key properties of (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 261.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-ethyl-6,7-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 54374242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).