(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane

C21H29NO2 — CID 145410413

IUPAC(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane
SMILESCC.COC1=CC=C2C(C)N(C)CCC23c2c(C)cccc2O[C@@H]13
InChIInChI=1S/C19H23NO2.C2H6/c1-12-6-5-7-15-17(12)19-10-11-20(3)13(2)14(19)8-9-16(21-4)18(19)22-15;1-2/h5-9,13,18H,10-11H2,1-4H3;1-2H3/t13?,18-,19?;/m0./s1
InChIKeyJYKDFKMYZJMIBO-FROSDXGQSA-N
MW327.47 g/mol
LogP4.21
Rot. Bonds1

About (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane

(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane (PubChem CID 145410413) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane.

Molecular Properties

Compound Name(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane
PubChem CID145410413
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane
SMILESCC.COC1=CC=C2C(C)N(C)CCC23c2c(C)cccc2O[C@@H]13
InChIInChI=1S/C19H23NO2.C2H6/c1-12-6-5-7-15-17(12)19-10-11-20(3)13(2)14(19)8-9-16(21-4)18(19)22-15;1-2/h5-9,13,18H,10-11H2,1-4H3;1-2H3/t13?,18-,19?;/m0./s1
InChIKeyJYKDFKMYZJMIBO-FROSDXGQSA-N
XLogP4.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane with MolForge

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Related Compounds

[(4R,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 58296563
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718
(3R,6aR)-6,8-dimethoxy-2,3,11-trimethyl-1,3,6a,7-tetrahydroindeno[1,2-d]isoindole
CID 174044276
(7aR)-7-fluoro-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59130415
ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate
CID 143822058
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
9-methoxy-4,5-dimethyl-11-oxa-4-azapentacyclo[8.7.0.01,6.03,16.012,17]heptadeca-6,8,12,14,16-pentaen-13-ol
CID 123276784
3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 126538588
2-[(1R,4aS)-6-methoxy-1,2-dimethyl-1,3,4,5-tetrahydroisoquinolin-4a-yl]-6-methoxy-3-methylphenol
CID 145025346
(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 130206816

Frequently Asked Questions

What is the IUPAC name of (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane?
The IUPAC name of (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane (CID 145410413) is (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane.
What is the SMILES notation for (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane?
The canonical SMILES for (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane is CC.COC1=CC=C2C(C)N(C)CCC23c2c(C)cccc2O[C@@H]13.
What is the InChIKey of (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane?
The InChIKey is JYKDFKMYZJMIBO-FROSDXGQSA-N. The full InChI is InChI=1S/C19H23NO2.C2H6/c1-12-6-5-7-15-17(12)19-10-11-20(3)13(2)14(19)8-9-16(21-4)18(19)22-15;1-2/h5-9,13,18H,10-11H2,1-4H3;1-2H3/t13?,18-,19?;/m0./s1.
What are the key properties of (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane?
(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane has a molecular weight of 327.47 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane is sourced from PubChem (CID 145410413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).