[(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

C30H41NO7 — CID 42506527

IUPAC[(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
SMILESCCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)cc(OCC)c1OCC
InChIInChI=1S/C30H41NO7/c1-6-36-25-17-20(18-26(37-7-2)28(25)38-8-3)29(32)31-16-15-30(33)14-10-9-11-23(30)27(31)22-19-21(34-4)12-13-24(22)35-5/h12-13,17-19,23,27,33H,6-11,14-16H2,1-5H3/t23-,27+,30-/m1/s1
InChIKeySZNOWKPWYBPYDV-VTTCDHFQSA-N
MW527.66 g/mol
LogP5.41
Rot. Bonds10

About [(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

[(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 (PubChem CID 42506527) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID42506527
Molecular FormulaC30H41NO7
Molecular Weight527.66 g/mol
Exact Mass527.29
IUPAC Name[(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
SMILESCCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)cc(OCC)c1OCC
InChIInChI=1S/C30H41NO7/c1-6-36-25-17-20(18-26(37-7-2)28(25)38-8-3)29(32)31-16-15-30(33)14-10-9-11-23(30)27(31)22-19-21(34-4)12-13-24(22)35-5/h12-13,17-19,23,27,33H,6-11,14-16H2,1-5H3/t23-,27+,30-/m1/s1
InChIKeySZNOWKPWYBPYDV-VTTCDHFQSA-N
XLogP5.41
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 5133333
[(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-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 3844893
[(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,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]-(3-fluorophenyl)methanone
CID 3996890
(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-dimethoxyphenyl)prop-2-en-1-one
CID 6570251
(E)-1-[(1R)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 127254148
2-[(1R,4aR,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 7001530
methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 907723
1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 7088136

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCOc1cc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)cc(OCC)c1OCC.
What is the InChIKey of [(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?
The InChIKey is SZNOWKPWYBPYDV-VTTCDHFQSA-N. The full InChI is InChI=1S/C30H41NO7/c1-6-36-25-17-20(18-26(37-7-2)28(25)38-8-3)29(32)31-16-15-30(33)14-10-9-11-23(30)27(31)22-19-21(34-4)12-13-24(22)35-5/h12-13,17-19,23,27,33H,6-11,14-16H2,1-5H3/t23-,27+,30-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 527.66 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 42506527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).