N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide

C23H28N2O3 — CID 67728923

IUPACN-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
SMILESCN1CCC2(c3cccc(O)c3)C[C@@H](NC(=O)c3ccccc3)CC(O)C2C1
InChIInChI=1S/C23H28N2O3/c1-25-11-10-23(17-8-5-9-19(26)12-17)14-18(13-21(27)20(23)15-25)24-22(28)16-6-3-2-4-7-16/h2-9,12,18,20-21,26-27H,10-11,13-15H2,1H3,(H,24,28)/t18-,20?,21?,23?/m0/s1
InChIKeyHFYMWOGEEXMHEG-LXVNSMRVSA-N
MW380.49 g/mol
LogP2.54
Rot. Bonds3

About N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide

N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide (PubChem CID 67728923) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
PubChem CID67728923
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
SMILESCN1CCC2(c3cccc(O)c3)C[C@@H](NC(=O)c3ccccc3)CC(O)C2C1
InChIInChI=1S/C23H28N2O3/c1-25-11-10-23(17-8-5-9-19(26)12-17)14-18(13-21(27)20(23)15-25)24-22(28)16-6-3-2-4-7-16/h2-9,12,18,20-21,26-27H,10-11,13-15H2,1H3,(H,24,28)/t18-,20?,21?,23?/m0/s1
InChIKeyHFYMWOGEEXMHEG-LXVNSMRVSA-N
XLogP2.54
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide?
The IUPAC name of N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide (CID 67728923) is N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide?
The canonical SMILES for N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide is CN1CCC2(c3cccc(O)c3)C[C@@H](NC(=O)c3ccccc3)CC(O)C2C1.
What is the InChIKey of N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide?
The InChIKey is HFYMWOGEEXMHEG-LXVNSMRVSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-25-11-10-23(17-8-5-9-19(26)12-17)14-18(13-21(27)20(23)15-25)24-22(28)16-6-3-2-4-7-16/h2-9,12,18,20-21,26-27H,10-11,13-15H2,1H3,(H,24,28)/t18-,20?,21?,23?/m0/s1.
What are the key properties of N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide?
N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide has a molecular weight of 380.49 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 67728923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).