(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C14H19NO — CID 141001034

IUPAC(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1ccc2c(c1)CC[C@@H]1CN(C)C[C@H]21
InChIInChI=1S/C14H19NO/c1-15-8-11-4-3-10-7-12(16-2)5-6-13(10)14(11)9-15/h5-7,11,14H,3-4,8-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyDCUXCNOAXIGTDZ-RISCZKNCSA-N
MW217.31 g/mol
LogP2.29
Rot. Bonds1

About (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 141001034) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID141001034
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1ccc2c(c1)CC[C@@H]1CN(C)C[C@H]21
InChIInChI=1S/C14H19NO/c1-15-8-11-4-3-10-7-12(16-2)5-6-13(10)14(11)9-15/h5-7,11,14H,3-4,8-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyDCUXCNOAXIGTDZ-RISCZKNCSA-N
XLogP2.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,9bS)-7-methoxy-2-methyl-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

(3aR,9bR)-2-[2-(furan-2-yl)ethyl]-7-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10040293
(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10261870
3-(6-methoxy-2,3-dihydro-1H-inden-1-yl)-1-methylpiperidine
CID 178102694
1-deuterio-8-methoxy-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 142637622
(3aS,10bS)-8-methoxy-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168448
(3aS,10bR)-8-methoxy-5-methyl-2,3,3a,4,6,10b-hexahydrofuro[3,2-d][2]benzazepine
CID 102165764
6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
2-bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 13275748
(1S)-5-methoxy-2,3-dihydro-1H-indene-1-carbonitrile
CID 86319053
7-methoxy-2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 68524779
3-methoxy-17-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 14583318
(3S,4S)-4-(2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-amine
CID 96594536

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 141001034) is (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is COc1ccc2c(c1)CC[C@@H]1CN(C)C[C@H]21.
What is the InChIKey of (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is DCUXCNOAXIGTDZ-RISCZKNCSA-N. The full InChI is InChI=1S/C14H19NO/c1-15-8-11-4-3-10-7-12(16-2)5-6-13(10)14(11)9-15/h5-7,11,14H,3-4,8-9H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 217.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-7-methoxy-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 141001034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).