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

C28H34Cl2N2O3 — CID 67728670

IUPACN-[(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
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@H](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)/t21-,23-,26?,28-/m0/s1
InChIKeyOUZQHSFYDZGYPF-FUVNWBFASA-N
MW517.50 g/mol
LogP4.85
Rot. Bonds7

About 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

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 (PubChem CID 67728670) has the molecular formula C28H34Cl2N2O3 and a molecular weight of 517.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67728670
Molecular FormulaC28H34Cl2N2O3
Molecular Weight517.50 g/mol
Exact Mass516.19
IUPAC NameN-[(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
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@H](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)/t21-,23-,26?,28-/m0/s1
InChIKeyOUZQHSFYDZGYPF-FUVNWBFASA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.
What is the InChIKey of 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?
The InChIKey is OUZQHSFYDZGYPF-FUVNWBFASA-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)/t21-,23-,26?,28-/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 67728670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).