methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate

C21H23NO5 — CID 124902229

IUPACmethyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate
SMILESCOC(=O)[C@@]12Oc3c(OC)ccc4c3[C@@]13CCN(C)[C@@H](C4)C3=CC=C2OC
InChIInChI=1S/C21H23NO5/c1-22-10-9-20-13-6-8-16(25-3)21(20,19(23)26-4)27-18-15(24-2)7-5-12(17(18)20)11-14(13)22/h5-8,14H,9-11H2,1-4H3/t14-,20-,21+/m0/s1
InChIKeyROOZZSFGECGYSX-SZFUDVHCSA-N
MW369.42 g/mol
LogP1.97
Rot. Bonds3

About methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate

methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate (PubChem CID 124902229) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate.

Molecular Properties

Compound Namemethyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate
PubChem CID124902229
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate
SMILESCOC(=O)[C@@]12Oc3c(OC)ccc4c3[C@@]13CCN(C)[C@@H](C4)C3=CC=C2OC
InChIInChI=1S/C21H23NO5/c1-22-10-9-20-13-6-8-16(25-3)21(20,19(23)26-4)27-18-15(24-2)7-5-12(17(18)20)11-14(13)22/h5-8,14H,9-11H2,1-4H3/t14-,20-,21+/m0/s1
InChIKeyROOZZSFGECGYSX-SZFUDVHCSA-N
XLogP1.97
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl)methanol
CID 90391040
[(4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7a-yl]methanol
CID 98105679
[(4R,6S,7S,7aS,12bS)-6-hydroxy-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 124902035
[(4R,6R,7R,7aR,12bR)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 98105596
[(4R,6S,7S,7aS,12bS)-6-chloro-9-methoxy-3,7a-dimethyl-1,2,4,6,7,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] methanesulfonate
CID 124902189
(4S,7aR,12bS)-9-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 98105636
2-[(4S,6R,12bS)-9-methoxy-3-methyl-2,4,6,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]propan-2-ol
CID 98105704
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
methyl (15E)-5-methoxy-11-methyl-15-(2-oxoethylidene)-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-triene-2-carboxylate
CID 23424175
7,9-dimethoxy-3-methyl-2,4,6,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 73072592
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-3-ol
CID 3737239
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate?
The IUPAC name of methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate (CID 124902229) is methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate.
What is the SMILES notation for methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate?
The canonical SMILES for methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate is COC(=O)[C@@]12Oc3c(OC)ccc4c3[C@@]13CCN(C)[C@@H](C4)C3=CC=C2OC.
What is the InChIKey of methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate?
The InChIKey is ROOZZSFGECGYSX-SZFUDVHCSA-N. The full InChI is InChI=1S/C21H23NO5/c1-22-10-9-20-13-6-8-16(25-3)21(20,19(23)26-4)27-18-15(24-2)7-5-12(17(18)20)11-14(13)22/h5-8,14H,9-11H2,1-4H3/t14-,20-,21+/m0/s1.
What are the key properties of methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate?
methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,7aR,12bS)-7,9-dimethoxy-3-methyl-1,2,4,13-tetrahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7a-carboxylate is sourced from PubChem (CID 124902229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).