(4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C24H27NO5 — CID 70552676

IUPAC(4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(C(C)=O)[C@@H](C2)N(C(=O)C2CCC2)CC[C@]314
InChIInChI=1S/C24H27NO5/c1-13(26)23-9-8-16(27)21-24(23)10-11-25(22(28)14-4-3-5-14)18(23)12-15-6-7-17(29-2)20(30-21)19(15)24/h6-7,14,18,21H,3-5,8-12H2,1-2H3/t18-,21+,23-,24+/m1/s1
InChIKeyXTRIELUUMDOKKF-LJAMWKNPSA-N
MW409.48 g/mol
LogP2.59
Rot. Bonds3

About (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 70552676) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID70552676
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(C(C)=O)[C@@H](C2)N(C(=O)C2CCC2)CC[C@]314
InChIInChI=1S/C24H27NO5/c1-13(26)23-9-8-16(27)21-24(23)10-11-25(22(28)14-4-3-5-14)18(23)12-15-6-7-17(29-2)20(30-21)19(15)24/h6-7,14,18,21H,3-5,8-12H2,1-2H3/t18-,21+,23-,24+/m1/s1
InChIKeyXTRIELUUMDOKKF-LJAMWKNPSA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[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

(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4S,4aR,7aS)-3-benzyl-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538723
cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
CID 118983522
(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-(1,1,2,3,3-pentadeuterioprop-2-enyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 169444664
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004
(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69301035
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 70552676) is (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(C(C)=O)[C@@H](C2)N(C(=O)C2CCC2)CC[C@]314.
What is the InChIKey of (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is XTRIELUUMDOKKF-LJAMWKNPSA-N. The full InChI is InChI=1S/C24H27NO5/c1-13(26)23-9-8-16(27)21-24(23)10-11-25(22(28)14-4-3-5-14)18(23)12-15-6-7-17(29-2)20(30-21)19(15)24/h6-7,14,18,21H,3-5,8-12H2,1-2H3/t18-,21+,23-,24+/m1/s1.
What are the key properties of (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 409.48 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 70552676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).