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

C29H36Cl2N2O3 — CID 67728063

IUPACN-[(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
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C29H36Cl2N2O3/c1-32(28(35)13-20-8-9-25(30)26(31)12-20)22-15-27(34)24-18-33(17-19-6-7-19)11-10-29(24,16-22)21-4-3-5-23(14-21)36-2/h3-5,8-9,12,14,19,22,24,27,34H,6-7,10-11,13,15-18H2,1-2H3/t22-,24+,27?,29+/m1/s1
InChIKeyQRKNMLYBLIFJDJ-ZWRPHDHQSA-N
MW531.52 g/mol
LogP5.20
Rot. Bonds7

About 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

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 (PubChem CID 67728063) has the molecular formula C29H36Cl2N2O3 and a molecular weight of 531.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID67728063
Molecular FormulaC29H36Cl2N2O3
Molecular Weight531.52 g/mol
Exact Mass530.21
IUPAC NameN-[(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
SMILESCOc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C29H36Cl2N2O3/c1-32(28(35)13-20-8-9-25(30)26(31)12-20)22-15-27(34)24-18-33(17-19-6-7-19)11-10-29(24,16-22)21-4-3-5-23(14-21)36-2/h3-5,8-9,12,14,19,22,24,27,34H,6-7,10-11,13,15-18H2,1-2H3/t22-,24+,27?,29+/m1/s1
InChIKeyQRKNMLYBLIFJDJ-ZWRPHDHQSA-N
XLogP5.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
[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
[3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728210
[3-[6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728212
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
[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728968

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@@]23CCN(CC4CC4)C[C@H]2C(O)C[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.
What is the InChIKey of 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?
The InChIKey is QRKNMLYBLIFJDJ-ZWRPHDHQSA-N. The full InChI is InChI=1S/C29H36Cl2N2O3/c1-32(28(35)13-20-8-9-25(30)26(31)12-20)22-15-27(34)24-18-33(17-19-6-7-19)11-10-29(24,16-22)21-4-3-5-23(14-21)36-2/h3-5,8-9,12,14,19,22,24,27,34H,6-7,10-11,13,15-18H2,1-2H3/t22-,24+,27?,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 531.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67728063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).