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

C30H38Cl2N2O2 — CID 18661864

IUPACN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C30H38Cl2N2O2/c1-4-13-33-14-12-30(23-6-5-7-26(35)17-23)18-25(10-9-24(30)20-33)34(19-21(2)3)29(36)16-22-8-11-27(31)28(32)15-22/h4-8,11,15,17,21,24-25,35H,1,9-10,12-14,16,18-20H2,2-3H3/t24-,25+,30+/m1/s1
InChIKeyFFZGCKHLJXZNQG-GVQINVNESA-N
MW529.55 g/mol
LogP6.72
Rot. Bonds8

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

N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (PubChem CID 18661864) has the molecular formula C30H38Cl2N2O2 and a molecular weight of 529.55 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
PubChem CID18661864
Molecular FormulaC30H38Cl2N2O2
Molecular Weight529.55 g/mol
Exact Mass528.23
IUPAC NameN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C30H38Cl2N2O2/c1-4-13-33-14-12-30(23-6-5-7-26(35)17-23)18-25(10-9-24(30)20-33)34(19-21(2)3)29(36)16-22-8-11-27(31)28(32)15-22/h4-8,11,15,17,21,24-25,35H,1,9-10,12-14,16,18-20H2,2-3H3/t24-,25+,30+/m1/s1
InChIKeyFFZGCKHLJXZNQG-GVQINVNESA-N
XLogP6.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-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,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (CID 18661864) is N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-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,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-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,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
The InChIKey is FFZGCKHLJXZNQG-GVQINVNESA-N. The full InChI is InChI=1S/C30H38Cl2N2O2/c1-4-13-33-14-12-30(23-6-5-7-26(35)17-23)18-25(10-9-24(30)20-33)34(19-21(2)3)29(36)16-22-8-11-27(31)28(32)15-22/h4-8,11,15,17,21,24-25,35H,1,9-10,12-14,16,18-20H2,2-3H3/t24-,25+,30+/m1/s1.
What are the key properties of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide has a molecular weight of 529.55 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 18661864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).