(4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one

C18H23NO4 — CID 6611772

IUPAC(4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one
SMILESCOc1ccc2c(c1OC)C(=O)N1CC[C@@]3(O)CCCC[C@@H]3[C@@H]21
InChIInChI=1S/C18H23NO4/c1-22-13-7-6-11-14(16(13)23-2)17(20)19-10-9-18(21)8-4-3-5-12(18)15(11)19/h6-7,12,15,21H,3-5,8-10H2,1-2H3/t12-,15-,18+/m1/s1
InChIKeyBNCNIDBYGPZZEJ-DWQUBVKVSA-N
MW317.38 g/mol
LogP2.53
Rot. Bonds2

About (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one

(4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one (PubChem CID 6611772) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one.

Molecular Properties

Compound Name(4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one
PubChem CID6611772
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one
SMILESCOc1ccc2c(c1OC)C(=O)N1CC[C@@]3(O)CCCC[C@@H]3[C@@H]21
InChIInChI=1S/C18H23NO4/c1-22-13-7-6-11-14(16(13)23-2)17(20)19-10-9-18(21)8-4-3-5-12(18)15(11)19/h6-7,12,15,21H,3-5,8-10H2,1-2H3/t12-,15-,18+/m1/s1
InChIKeyBNCNIDBYGPZZEJ-DWQUBVKVSA-N
XLogP2.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one with MolForge

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Related Compounds

1-[(1S,4aR,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 908582
(E)-1-[(1R,4aR,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6572320
1-[(1S,4aS,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 162869787
[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 3844893
1-[(1S,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 908134
1-[(1R)-4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171157765
[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 7530145
1-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 171141081
[(1R,4aR,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 42506527
2-[(1R,4aR,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 6569658
[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 7086828
(E)-1-[(1R,4aS,8aR)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6569174

Frequently Asked Questions

What is the IUPAC name of (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one?
The IUPAC name of (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one (CID 6611772) is (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one.
What is the SMILES notation for (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one?
The canonical SMILES for (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one is COc1ccc2c(c1OC)C(=O)N1CC[C@@]3(O)CCCC[C@@H]3[C@@H]21.
What is the InChIKey of (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one?
The InChIKey is BNCNIDBYGPZZEJ-DWQUBVKVSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-13-7-6-11-14(16(13)23-2)17(20)19-10-9-18(21)8-4-3-5-12(18)15(11)19/h6-7,12,15,21H,3-5,8-10H2,1-2H3/t12-,15-,18+/m1/s1.
What are the key properties of (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one?
(4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one has a molecular weight of 317.38 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,12bS,12cR)-4a-hydroxy-9,10-dimethoxy-1,2,3,4,5,6,12b,12c-octahydroisoindolo[1,2-a]isoquinolin-8-one is sourced from PubChem (CID 6611772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).