(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

C18H21NO3 — CID 118083842

IUPAC(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOC1=CCC2C3Cc4ccc(OC)c5c4[C@@]2(CCN3)[C@H]1O5
InChIInChI=1S/C18H21NO3/c1-20-13-5-3-10-9-12-11-4-6-14(21-2)17-18(11,7-8-19-12)15(10)16(13)22-17/h3,5-6,11-12,17,19H,4,7-9H2,1-2H3/t11?,12?,17-,18-/m0/s1
InChIKeyHUNBZOBAJPISSR-DFYNNNJYSA-N
MW299.37 g/mol
LogP2.16
Rot. Bonds2

About (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 118083842) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID118083842
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESCOC1=CCC2C3Cc4ccc(OC)c5c4[C@@]2(CCN3)[C@H]1O5
InChIInChI=1S/C18H21NO3/c1-20-13-5-3-10-9-12-11-4-6-14(21-2)17-18(11,7-8-19-12)15(10)16(13)22-17/h3,5-6,11-12,17,19H,4,7-9H2,1-2H3/t11?,12?,17-,18-/m0/s1
InChIKeyHUNBZOBAJPISSR-DFYNNNJYSA-N
XLogP2.16
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(9-methoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) pyridine-3-carboxylate
CID 147345973
7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;9-methoxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 161353958
(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
(4S,7aR,12bR)-7,9-dimethyl-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58111495
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 117065159
(4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran
CID 134188571
(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58589519
(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
5-methoxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene
CID 123587170
[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 70897552
(4R,7aR,12bS)-9-hydroxy-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59808648

Frequently Asked Questions

What is the IUPAC name of (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 118083842) is (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is COC1=CCC2C3Cc4ccc(OC)c5c4[C@@]2(CCN3)[C@H]1O5.
What is the InChIKey of (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is HUNBZOBAJPISSR-DFYNNNJYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-20-13-5-3-10-9-12-11-4-6-14(21-2)17-18(11,7-8-19-12)15(10)16(13)22-17/h3,5-6,11-12,17,19H,4,7-9H2,1-2H3/t11?,12?,17-,18-/m0/s1.
What are the key properties of (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
(7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 299.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR,12bS)-7,9-dimethoxy-1,2,3,4,4a,5,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 118083842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).