N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C28H34Cl2N2O2 — CID 18661894

IUPACN-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C28H34Cl2N2O2/c1-4-13-32-14-12-28(21-6-5-7-24(17-21)34-3)18-23(10-9-22(28)19-32)31(2)27(33)16-20-8-11-25(29)26(30)15-20/h4-8,11,15,17,22-23H,1,9-10,12-14,16,18-19H2,2-3H3/t22-,23-,28+/m1/s1
InChIKeyRQJHACBHSDRGNX-MRJKTFCFSA-N
MW501.50 g/mol
LogP6.00
Rot. Bonds7

About N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 18661894) has the molecular formula C28H34Cl2N2O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID18661894
Molecular FormulaC28H34Cl2N2O2
Molecular Weight501.50 g/mol
Exact Mass500.20
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C28H34Cl2N2O2/c1-4-13-32-14-12-28(21-6-5-7-24(17-21)34-3)18-23(10-9-22(28)19-32)31(2)27(33)16-20-8-11-25(29)26(30)15-20/h4-8,11,15,17,22-23H,1,9-10,12-14,16,18-19H2,2-3H3/t22-,23-,28+/m1/s1
InChIKeyRQJHACBHSDRGNX-MRJKTFCFSA-N
XLogP6.00
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 18661894) is N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-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,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is RQJHACBHSDRGNX-MRJKTFCFSA-N. The full InChI is InChI=1S/C28H34Cl2N2O2/c1-4-13-32-14-12-28(21-6-5-7-24(17-21)34-3)18-23(10-9-22(28)19-32)31(2)27(33)16-20-8-11-25(29)26(30)15-20/h4-8,11,15,17,22-23H,1,9-10,12-14,16,18-19H2,2-3H3/t22-,23-,28+/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 501.50 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 18661894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).