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

C28H34Cl2N2O3 — CID 57206130

IUPACN-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESCOc1cccc(C23CCN(CC4CC4)CC2C(O)CC(NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C28H34Cl2N2O3/c1-35-22-4-2-3-20(13-22)28-9-10-32(16-18-5-6-18)17-23(28)26(33)14-21(15-28)31-27(34)12-19-7-8-24(29)25(30)11-19/h2-4,7-8,11,13,18,21,23,26,33H,5-6,9-10,12,14-17H2,1H3,(H,31,34)
InChIKeyOUZQHSFYDZGYPF-UHFFFAOYSA-N
MW517.50 g/mol
LogP4.85
Rot. Bonds7

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

N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 57206130) has the molecular formula C28H34Cl2N2O3 and a molecular weight of 517.50 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID57206130
Molecular FormulaC28H34Cl2N2O3
Molecular Weight517.50 g/mol
Exact Mass516.19
IUPAC NameN-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESCOc1cccc(C23CCN(CC4CC4)CC2C(O)CC(NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C28H34Cl2N2O3/c1-35-22-4-2-3-20(13-22)28-9-10-32(16-18-5-6-18)17-23(28)26(33)14-21(15-28)31-27(34)12-19-7-8-24(29)25(30)11-19/h2-4,7-8,11,13,18,21,23,26,33H,5-6,9-10,12,14-17H2,1H3,(H,31,34)
InChIKeyOUZQHSFYDZGYPF-UHFFFAOYSA-N
XLogP4.85
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 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) is N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is COc1cccc(C23CCN(CC4CC4)CC2C(O)CC(NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is OUZQHSFYDZGYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N2O3/c1-35-22-4-2-3-20(13-22)28-9-10-32(16-18-5-6-18)17-23(28)26(33)14-21(15-28)31-27(34)12-19-7-8-24(29)25(30)11-19/h2-4,7-8,11,13,18,21,23,26,33H,5-6,9-10,12,14-17H2,1H3,(H,31,34).
What are the key properties of N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 517.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-8-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 57206130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).