(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one

C19H23NO3 — CID 129141483

IUPAC(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc(C)c2c1O[C@H]1C(=O)C=C[C@H]3C(C)N(C)CC[C@]213
InChIInChI=1S/C19H23NO3/c1-11-5-8-15(22-4)17-16(11)19-9-10-20(3)12(2)13(19)6-7-14(21)18(19)23-17/h5-8,12-13,18H,9-10H2,1-4H3/t12?,13-,18-,19-/m0/s1
InChIKeyOETASLOLWCTSMN-DEGYBPMOSA-N
MW313.40 g/mol
LogP2.48
Rot. Bonds1

About (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one

(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one (PubChem CID 129141483) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
PubChem CID129141483
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc(C)c2c1O[C@H]1C(=O)C=C[C@H]3C(C)N(C)CC[C@]213
InChIInChI=1S/C19H23NO3/c1-11-5-8-15(22-4)17-16(11)19-9-10-20(3)12(2)13(19)6-7-14(21)18(19)23-17/h5-8,12-13,18H,9-10H2,1-4H3/t12?,13-,18-,19-/m0/s1
InChIKeyOETASLOLWCTSMN-DEGYBPMOSA-N
XLogP2.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,4aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 119057827
potassium;(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydride
CID 173271619
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-11-(18O)oxidanyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 150532798
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate
CID 89140666
(4R,4aR,7aR,12bS)-6-bromo-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 151318673
(7aR,12bS)-3-methyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58136191
(1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one
CID 155121447
(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
(4R,5R,7aR,12bS)-5,9-dimethoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 167120611
(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
(7aR)-7,9-dimethoxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline;cyclopropanethiol;ethane;ethylbenzene
CID 143934449
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one (CID 129141483) is (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one is COc1ccc(C)c2c1O[C@H]1C(=O)C=C[C@H]3C(C)N(C)CC[C@]213.
What is the InChIKey of (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is OETASLOLWCTSMN-DEGYBPMOSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11-5-8-15(22-4)17-16(11)19-9-10-20(3)12(2)13(19)6-7-14(21)18(19)23-17/h5-8,12-13,18H,9-10H2,1-4H3/t12?,13-,18-,19-/m0/s1.
What are the key properties of (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one?
(4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 313.40 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR,12bS)-9-methoxy-3,4,12-trimethyl-2,4,4a,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 129141483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).