7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C21H27NO3 — CID 134926681

IUPAC7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCCCN1CCC23c4c5ccc(OC)c4OC2C(OC)C=CC3C1C5
InChIInChI=1S/C21H27NO3/c1-4-10-22-11-9-21-14-6-8-17(24-3)20(21)25-19-16(23-2)7-5-13(18(19)21)12-15(14)22/h5-8,14-15,17,20H,4,9-12H2,1-3H3
InChIKeyVGIGONRDUPCHAC-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.94
Rot. Bonds4

About 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 134926681) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID134926681
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCCCN1CCC23c4c5ccc(OC)c4OC2C(OC)C=CC3C1C5
InChIInChI=1S/C21H27NO3/c1-4-10-22-11-9-21-14-6-8-17(24-3)20(21)25-19-16(23-2)7-5-13(18(19)21)12-15(14)22/h5-8,14-15,17,20H,4,9-12H2,1-3H3
InChIKeyVGIGONRDUPCHAC-UHFFFAOYSA-N
XLogP2.94
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

(4S,4aS,7R,7aS,12bR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134849194
(4aR,7S,7aR)-7,9-dimethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 90160032
[(4R,4aR,7S,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 124936580
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethyl hydrogen phosphate
CID 69025796
bis((4R,7S,7aS,12bS)-9-methoxy-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline);methane;hydrochloride
CID 161156384
7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 89027289
(4S,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 90685762
7-bromo-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 5150469
4-[(4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]butanoic acid
CID 157498719
O-[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methylsulfanylmethanethioate
CID 14084042
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 134926681) is 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is CCCN1CCC23c4c5ccc(OC)c4OC2C(OC)C=CC3C1C5.
What is the InChIKey of 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is VGIGONRDUPCHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-10-22-11-9-21-14-6-8-17(24-3)20(21)25-19-16(23-2)7-5-13(18(19)21)12-15(14)22/h5-8,14-15,17,20H,4,9-12H2,1-3H3.
What are the key properties of 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 341.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethoxy-3-propyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 134926681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).