2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide

C26H32Cl2N2O3 — CID 57137253

IUPAC2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
SMILESCOc1cccc(C23CCN(C)CC2C(OC)CC(NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C26H32Cl2N2O3/c1-30-10-9-26(18-5-4-6-20(13-18)32-2)15-19(14-24(33-3)21(26)16-30)29-25(31)12-17-7-8-22(27)23(28)11-17/h4-8,11,13,19,21,24H,9-10,12,14-16H2,1-3H3,(H,29,31)
InChIKeyPMVUHXCURKZGHU-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.73
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide

2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide (PubChem CID 57137253) has the molecular formula C26H32Cl2N2O3 and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
PubChem CID57137253
Molecular FormulaC26H32Cl2N2O3
Molecular Weight491.46 g/mol
Exact Mass490.18
IUPAC Name2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
SMILESCOc1cccc(C23CCN(C)CC2C(OC)CC(NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C26H32Cl2N2O3/c1-30-10-9-26(18-5-4-6-20(13-18)32-2)15-19(14-24(33-3)21(26)16-30)29-25(31)12-17-7-8-22(27)23(28)11-17/h4-8,11,13,19,21,24H,9-10,12,14-16H2,1-3H3,(H,29,31)
InChIKeyPMVUHXCURKZGHU-UHFFFAOYSA-N
XLogP4.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide with MolForge

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Related Compounds

2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
CID 67727940
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67728911
N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 57206130
N-[(4aR,6R,8aS)-2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
CID 67728670
[3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 57050220
[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-8-methoxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728805
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
[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728682
2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylacetamide
CID 70338790
[6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728639
[3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728753
[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 57289248

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide (CID 57137253) is 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide is COc1cccc(C23CCN(C)CC2C(OC)CC(NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide?
The InChIKey is PMVUHXCURKZGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N2O3/c1-30-10-9-26(18-5-4-6-20(13-18)32-2)15-19(14-24(33-3)21(26)16-30)29-25(31)12-17-7-8-22(27)23(28)11-17/h4-8,11,13,19,21,24H,9-10,12,14-16H2,1-3H3,(H,29,31).
What are the key properties of 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide?
2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide has a molecular weight of 491.46 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide is sourced from PubChem (CID 57137253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).