N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide

C28H37Cl2N2O2+ — CID 67668524

IUPACN-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESCC(C)C[N@+]1(C)CC[C@]2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2C1
InChIInChI=1S/C28H36Cl2N2O2/c1-19(2)17-32(3)12-11-28(21-5-4-6-24(33)15-21)16-23(9-8-22(28)18-32)31-27(34)14-20-7-10-25(29)26(30)13-20/h4-7,10,13,15,19,22-23H,8-9,11-12,14,16-18H2,1-3H3,(H-,31,33,34)/p+1/t22?,23-,28-,32+/m1/s1
InChIKeyZWCFLEFHBZTLAV-ZANFJLGYSA-O
MW504.52 g/mol
LogP5.97
Rot. Bonds6

About N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide

N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 67668524) has the molecular formula C28H37Cl2N2O2+ and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID67668524
Molecular FormulaC28H37Cl2N2O2+
Molecular Weight504.52 g/mol
Exact Mass503.22
IUPAC NameN-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESCC(C)C[N@+]1(C)CC[C@]2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2C1
InChIInChI=1S/C28H36Cl2N2O2/c1-19(2)17-32(3)12-11-28(21-5-4-6-24(33)15-21)16-23(9-8-22(28)18-32)31-27(34)14-20-7-10-25(29)26(30)13-20/h4-7,10,13,15,19,22-23H,8-9,11-12,14,16-18H2,1-3H3,(H-,31,33,34)/p+1/t22?,23-,28-,32+/m1/s1
InChIKeyZWCFLEFHBZTLAV-ZANFJLGYSA-O
XLogP5.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 67668524) is N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide is CC(C)C[N@+]1(C)CC[C@]2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CCC2C1.
What is the InChIKey of N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is ZWCFLEFHBZTLAV-ZANFJLGYSA-O. The full InChI is InChI=1S/C28H36Cl2N2O2/c1-19(2)17-32(3)12-11-28(21-5-4-6-24(33)15-21)16-23(9-8-22(28)18-32)31-27(34)14-20-7-10-25(29)26(30)13-20/h4-7,10,13,15,19,22-23H,8-9,11-12,14,16-18H2,1-3H3,(H-,31,33,34)/p+1/t22?,23-,28-,32+/m1/s1.
What are the key properties of N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide?
N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 504.52 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4aS,6R)-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-ium-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 67668524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).