N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide

C24H28Cl2N2O3 — CID 70338252

IUPACN-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESCN1CCC2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(O)C1
InChIInChI=1S/C24H28Cl2N2O3/c1-28-10-9-23(17-3-2-4-19(29)13-17)14-18(7-8-24(23,31)15-28)27-22(30)12-16-5-6-20(25)21(26)11-16/h2-6,11,13,18,29,31H,7-10,12,14-15H2,1H3,(H,27,30)/t18-,23?,24?/m1/s1
InChIKeyOEBGFUPSKMISQU-WZFBRQLOSA-N
MW463.41 g/mol
LogP3.91
Rot. Bonds4

About N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide

N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 70338252) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID70338252
Molecular FormulaC24H28Cl2N2O3
Molecular Weight463.41 g/mol
Exact Mass462.15
IUPAC NameN-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESCN1CCC2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(O)C1
InChIInChI=1S/C24H28Cl2N2O3/c1-28-10-9-23(17-3-2-4-19(29)13-17)14-18(7-8-24(23,31)15-28)27-22(30)12-16-5-6-20(25)21(26)11-16/h2-6,11,13,18,29,31H,7-10,12,14-15H2,1H3,(H,27,30)/t18-,23?,24?/m1/s1
InChIKeyOEBGFUPSKMISQU-WZFBRQLOSA-N
XLogP3.91
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.41
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide with MolForge

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Related Compounds

N-[(6S)-8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336513
N-[(6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70336600
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67668434
N-[(6S)-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340197
[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
CID 70339440
N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 18662118
N-[(6R)-4a-(3-hydroxyphenyl)-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340620
[3-[(4aS,6S,8aR)-8a-hydroxy-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339012
N-[4a-(3-hydroxyphenyl)-8a-methoxy-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-6-phenylhexanamide
CID 23211772
N-[(6S)-2-(cyclopropylmethyl)-8a-methoxy-4a-(3-methoxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 70340740
N-[8a-hydroxy-4a-(3-methoxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]benzamide
CID 19072086
[(2R,4aS,6S)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-4a-(3-hydroxyphenyl)-2-methyl-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-8a-yl] acetate
CID 67669821

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 70338252) is N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is CN1CCC2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2(O)C1.
What is the InChIKey of N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is OEBGFUPSKMISQU-WZFBRQLOSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3/c1-28-10-9-23(17-3-2-4-19(29)13-17)14-18(7-8-24(23,31)15-28)27-22(30)12-16-5-6-20(25)21(26)11-16/h2-6,11,13,18,29,31H,7-10,12,14-15H2,1H3,(H,27,30)/t18-,23?,24?/m1/s1.
What are the key properties of N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 463.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 70338252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).