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)-N-(2-methylpropyl)acetamide

C32H42Cl2N2O3 — CID 67728718

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)-N-(2-methylpropyl)acetamide
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@H](N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C32H42Cl2N2O3/c1-21(2)18-36(31(38)14-23-9-10-28(33)29(34)13-23)25-16-30(37)27-20-35(19-22-7-8-22)12-11-32(27,17-25)24-5-4-6-26(15-24)39-3/h4-6,9-10,13,15,21-22,25,27,30,37H,7-8,11-12,14,16-20H2,1-3H3/t25-,27-,30?,32-/m0/s1
InChIKeyWGOYAMNEVOAMQB-FPAFPJHQSA-N
MW573.61 g/mol
LogP6.22
Rot. Bonds9

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)-N-(2-methylpropyl)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)-N-(2-methylpropyl)acetamide (PubChem CID 67728718) has the molecular formula C32H42Cl2N2O3 and a molecular weight of 573.61 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)-N-(2-methylpropyl)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)-N-(2-methylpropyl)acetamide
PubChem CID67728718
Molecular FormulaC32H42Cl2N2O3
Molecular Weight573.61 g/mol
Exact Mass572.26
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)-N-(2-methylpropyl)acetamide
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@H](N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C32H42Cl2N2O3/c1-21(2)18-36(31(38)14-23-9-10-28(33)29(34)13-23)25-16-30(37)27-20-35(19-22-7-8-22)12-11-32(27,17-25)24-5-4-6-26(15-24)39-3/h4-6,9-10,13,15,21-22,25,27,30,37H,7-8,11-12,14,16-20H2,1-3H3/t25-,27-,30?,32-/m0/s1
InChIKeyWGOYAMNEVOAMQB-FPAFPJHQSA-N
XLogP6.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
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)-N-(2-methylpropyl)acetamide with MolForge

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Related Compounds

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)-N-methylacetamide
CID 67728063
N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 67728473
N-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 70336906
[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728658
[3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728243
[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
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,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-[(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-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728707
[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441193
[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728941

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)-N-(2-methylpropyl)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)-N-(2-methylpropyl)acetamide (CID 67728718) 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)-N-(2-methylpropyl)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)-N-(2-methylpropyl)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)-N-(2-methylpropyl)acetamide is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@H](N(CC(C)C)C(=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)-N-(2-methylpropyl)acetamide?
The InChIKey is WGOYAMNEVOAMQB-FPAFPJHQSA-N. The full InChI is InChI=1S/C32H42Cl2N2O3/c1-21(2)18-36(31(38)14-23-9-10-28(33)29(34)13-23)25-16-30(37)27-20-35(19-22-7-8-22)12-11-32(27,17-25)24-5-4-6-26(15-24)39-3/h4-6,9-10,13,15,21-22,25,27,30,37H,7-8,11-12,14,16-20H2,1-3H3/t25-,27-,30?,32-/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)-N-(2-methylpropyl)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)-N-(2-methylpropyl)acetamide has a molecular weight of 573.61 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 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)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 67728718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).