(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C18H23NO2 — CID 169437794

IUPAC(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES[2H]C([2H])([2H])N1CC[C@]23c4c5ccc(OC)c4O[C@H]2CCC[C@H]3[C@H]1C5
InChIInChI=1S/C18H23NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h6-7,12-13,15H,3-5,8-10H2,1-2H3/t12-,13+,15-,18+/m0/s1/i1D3
InChIKeyZJWPQUSUXBOTPF-UTXHUPGHSA-N
MW288.41 g/mol
LogP2.75
Rot. Bonds2

About (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 169437794) has the molecular formula C18H23NO2 and a molecular weight of 288.41 g/mol. Its IUPAC name is (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID169437794
Molecular FormulaC18H23NO2
Molecular Weight288.41 g/mol
Exact Mass288.19
IUPAC Name(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES[2H]C([2H])([2H])N1CC[C@]23c4c5ccc(OC)c4O[C@H]2CCC[C@H]3[C@H]1C5
InChIInChI=1S/C18H23NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h6-7,12-13,15H,3-5,8-10H2,1-2H3/t12-,13+,15-,18+/m0/s1/i1D3
InChIKeyZJWPQUSUXBOTPF-UTXHUPGHSA-N
XLogP2.75
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
(4R,4aR,7aR,12bS)-9-(trideuteriomethoxy)-3-(trideuteriomethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 117065091
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
(4R,4aR,12bS)-6,6,7a-trideuterio-9-methoxy-3-methyl-1,2,4,4a,5,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59666501
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67076419
(4S,4aS,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 98457647
(4R,4aR,12bS)-6,6,13,13-tetradeuterio-9-methoxy-3-(trideuteriomethyl)-1,2,4,4a,5,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59667163
zinc bis((4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one)
CID 11671941
(4R,7aR,12bS)-9-methoxy-3-methylspiro[1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-1,3-dioxolane]
CID 122498168
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;dihydrate;hydrochloride
CID 138455078
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 169437794) is (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is [2H]C([2H])([2H])N1CC[C@]23c4c5ccc(OC)c4O[C@H]2CCC[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is ZJWPQUSUXBOTPF-UTXHUPGHSA-N. The full InChI is InChI=1S/C18H23NO2/c1-19-9-8-18-12-4-3-5-15(18)21-17-14(20-2)7-6-11(16(17)18)10-13(12)19/h6-7,12-13,15H,3-5,8-10H2,1-2H3/t12-,13+,15-,18+/m0/s1/i1D3.
What are the key properties of (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 288.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aS,12bS)-9-methoxy-3-(trideuteriomethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 169437794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).