1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one

C20H29NO3 — CID 11875023

IUPAC1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H29NO3/c1-3-6-18(22)21-14-13-20(23)12-5-4-7-17(20)19(21)15-8-10-16(24-2)11-9-15/h8-11,17,19,23H,3-7,12-14H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyNSLIRMJVWSACDZ-HOJAQTOUSA-N
MW331.46 g/mol
LogP3.69
Rot. Bonds4

About 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one

1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one (PubChem CID 11875023) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
PubChem CID11875023
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H29NO3/c1-3-6-18(22)21-14-13-20(23)12-5-4-7-17(20)19(21)15-8-10-16(24-2)11-9-15/h8-11,17,19,23H,3-7,12-14H2,1-2H3/t17-,19+,20+/m1/s1
InChIKeyNSLIRMJVWSACDZ-HOJAQTOUSA-N
XLogP3.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 5132170
(E)-1-[(1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 127254171
1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 3603493
(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 29020577
[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
CID 7613683
[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone
CID 28873824
methyl (1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 6570275
2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
CID 7537881
ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 7177214
ethyl (1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 11888580
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
CID 98354755
1-[4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3449763

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one?
The IUPAC name of 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one (CID 11875023) is 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one?
The canonical SMILES for 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one is CCCC(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one?
The InChIKey is NSLIRMJVWSACDZ-HOJAQTOUSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-6-18(22)21-14-13-20(23)12-5-4-7-17(20)19(21)15-8-10-16(24-2)11-9-15/h8-11,17,19,23H,3-7,12-14H2,1-2H3/t17-,19+,20+/m1/s1.
What are the key properties of 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one?
1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one has a molecular weight of 331.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 11875023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).