[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone

C23H27NO3 — CID 119060389

IUPAC[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(O)c(CO)c2)cc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H27NO3/c25-15-21-13-19(9-10-22(21)26)17-5-7-18(8-6-17)23(27)24-12-11-16-3-1-2-4-20(16)14-24/h5-10,13,16,20,25-26H,1-4,11-12,14-15H2/t16-,20-/m0/s1
InChIKeySHYJFCLCVPCTHD-JXFKEZNVSA-N
MW365.47 g/mol
LogP4.20
Rot. Bonds3

About [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone (PubChem CID 119060389) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone
PubChem CID119060389
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(O)c(CO)c2)cc1)N1CC[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C23H27NO3/c25-15-21-13-19(9-10-22(21)26)17-5-7-18(8-6-17)23(27)24-12-11-16-3-1-2-4-20(16)14-24/h5-10,13,16,20,25-26H,1-4,11-12,14-15H2/t16-,20-/m0/s1
InChIKeySHYJFCLCVPCTHD-JXFKEZNVSA-N
XLogP4.20
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone 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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanone
CID 30938195
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one
CID 9296296
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrimidin-5-ylphenyl)methanone
CID 118781040
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2-hydroxyphenyl)propan-1-one
CID 95568172
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 9462299
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone?
The IUPAC name of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone (CID 119060389) is [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone?
The canonical SMILES for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone is O=C(c1ccc(-c2ccc(O)c(CO)c2)cc1)N1CC[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone?
The InChIKey is SHYJFCLCVPCTHD-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H27NO3/c25-15-21-13-19(9-10-22(21)26)17-5-7-18(8-6-17)23(27)24-12-11-16-3-1-2-4-20(16)14-24/h5-10,13,16,20,25-26H,1-4,11-12,14-15H2/t16-,20-/m0/s1.
What are the key properties of [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone?
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone has a molecular weight of 365.47 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[4-hydroxy-3-(hydroxymethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 119060389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).