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

C26H30Cl2N2O2 — CID 18661860

IUPACN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C26H30Cl2N2O2/c1-2-11-30-12-10-26(19-4-3-5-22(31)15-19)16-21(8-7-20(26)17-30)29-25(32)14-18-6-9-23(27)24(28)13-18/h2-6,9,13,15,20-21,31H,1,7-8,10-12,14,16-17H2,(H,29,32)/t20-,21-,26+/m1/s1
InChIKeyHWIFLWOECMEAKZ-YPCDYVTLSA-N
MW473.44 g/mol
LogP5.36
Rot. Bonds6

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

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 18661860) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID18661860
Molecular FormulaC26H30Cl2N2O2
Molecular Weight473.44 g/mol
Exact Mass472.17
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C26H30Cl2N2O2/c1-2-11-30-12-10-26(19-4-3-5-22(31)15-19)16-21(8-7-20(26)17-30)29-25(32)14-18-6-9-23(27)24(28)13-18/h2-6,9,13,15,20-21,31H,1,7-8,10-12,14,16-17H2,(H,29,32)/t20-,21-,26+/m1/s1
InChIKeyHWIFLWOECMEAKZ-YPCDYVTLSA-N
XLogP5.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
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,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 18661860) is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is HWIFLWOECMEAKZ-YPCDYVTLSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2/c1-2-11-30-12-10-26(19-4-3-5-22(31)15-19)16-21(8-7-20(26)17-30)29-25(32)14-18-6-9-23(27)24(28)13-18/h2-6,9,13,15,20-21,31H,1,7-8,10-12,14,16-17H2,(H,29,32)/t20-,21-,26+/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 473.44 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 18661860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).