3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C21H25NO2 — CID 158503917

IUPAC3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=C(C)OC1=CCC2C3Cc4ccc(C)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C21H25NO2/c1-12(2)23-17-8-7-15-16-11-14-6-5-13(3)19-18(14)21(15,20(17)24-19)9-10-22(16)4/h5-6,8,15-16,20H,1,7,9-11H2,2-4H3
InChIKeyIAXQIQXNLFAYIS-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.71
Rot. Bonds2

About 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 158503917) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID158503917
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC=C(C)OC1=CCC2C3Cc4ccc(C)c5c4C2(CCN3C)C1O5
InChIInChI=1S/C21H25NO2/c1-12(2)23-17-8-7-15-16-11-14-6-5-13(3)19-18(14)21(15,20(17)24-19)9-10-22(16)4/h5-6,8,15-16,20H,1,7,9-11H2,2-4H3
InChIKeyIAXQIQXNLFAYIS-UHFFFAOYSA-N
XLogP3.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline 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

(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58589519
(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
(4S,4aS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 146782733
(4R,4aR,7S,7aR,12bS)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 66767008
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
[(4S,4aS,7aS,12bR)-3,9-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 58111562
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid
CID 85472862
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866
[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate
CID 58091688
phenyl 7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 118081113
(4R,4aS,12bS)-3,9-dimethyl-7-prop-1-en-2-yloxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol;(4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate;methane
CID 158990424

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 158503917) is 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is C=C(C)OC1=CCC2C3Cc4ccc(C)c5c4C2(CCN3C)C1O5.
What is the InChIKey of 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is IAXQIQXNLFAYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-12(2)23-17-8-7-15-16-11-14-6-5-13(3)19-18(14)21(15,20(17)24-19)9-10-22(16)4/h5-6,8,15-16,20H,1,7,9-11H2,2-4H3.
What are the key properties of 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 323.44 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 158503917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).