(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

C19H23NO4 — CID 167120611

IUPAC(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
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC(OC)C4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C19H23NO4/c1-20-7-6-19-15-10-4-5-13(22-2)17(15)24-18(19)12(21)9-14(23-3)16(19)11(20)8-10/h4-5,11,14,16,18H,6-9H2,1-3H3/t11-,14?,16?,18+,19-/m1/s1
InChIKeyIGYPXACXENBURP-NRUJUBKHSA-N
MW329.40 g/mol
LogP1.56
Rot. Bonds2

About (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

(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 (PubChem CID 167120611) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167120611
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC(OC)C4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C19H23NO4/c1-20-7-6-19-15-10-4-5-13(22-2)17(15)24-18(19)12(21)9-14(23-3)16(19)11(20)8-10/h4-5,11,14,16,18H,6-9H2,1-3H3/t11-,14?,16?,18+,19-/m1/s1
InChIKeyIGYPXACXENBURP-NRUJUBKHSA-N
XLogP1.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aR,12bS)-5-ethyl-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57228519
(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
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,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
(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
2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide
CID 71561564
(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
(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
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-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
(4R,4aR,7S,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;(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 122691109

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@H]1C(=O)CC(OC)C4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of (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?
The InChIKey is IGYPXACXENBURP-NRUJUBKHSA-N. The full InChI is InChI=1S/C19H23NO4/c1-20-7-6-19-15-10-4-5-13(22-2)17(15)24-18(19)12(21)9-14(23-3)16(19)11(20)8-10/h4-5,11,14,16,18H,6-9H2,1-3H3/t11-,14?,16?,18+,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.40 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167120611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).