(2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide

C25H34Cl2N2O — CID 44533601

IUPAC(2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC2CCCCC21
InChIInChI=1S/C25H34Cl2N2O/c26-22-15-14-20(19-23(22)27)9-2-5-13-25(30)28-16-6-1-7-17-29-18-8-11-21-10-3-4-12-24(21)29/h2,5,9,13-15,19,21,24H,1,3-4,6-8,10-12,16-18H2,(H,28,30)/b9-2+,13-5+
InChIKeyOVPPARVKZVMJMM-GLPOJRDZSA-N
MW449.47 g/mol
LogP6.50
Rot. Bonds9

About (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide

(2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide (PubChem CID 44533601) has the molecular formula C25H34Cl2N2O and a molecular weight of 449.47 g/mol. Its IUPAC name is (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide
PubChem CID44533601
Molecular FormulaC25H34Cl2N2O
Molecular Weight449.47 g/mol
Exact Mass448.20
IUPAC Name(2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide
SMILESO=C(/C=C/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC2CCCCC21
InChIInChI=1S/C25H34Cl2N2O/c26-22-15-14-20(19-23(22)27)9-2-5-13-25(30)28-16-6-1-7-17-29-18-8-11-21-10-3-4-12-24(21)29/h2,5,9,13-15,19,21,24H,1,3-4,6-8,10-12,16-18H2,(H,28,30)/b9-2+,13-5+
InChIKeyOVPPARVKZVMJMM-GLPOJRDZSA-N
XLogP6.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide (CID 44533601) is (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide is O=C(/C=C/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC2CCCCC21.
What is the InChIKey of (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide?
The InChIKey is OVPPARVKZVMJMM-GLPOJRDZSA-N. The full InChI is InChI=1S/C25H34Cl2N2O/c26-22-15-14-20(19-23(22)27)9-2-5-13-25(30)28-16-6-1-7-17-29-18-8-11-21-10-3-4-12-24(21)29/h2,5,9,13-15,19,21,24H,1,3-4,6-8,10-12,16-18H2,(H,28,30)/b9-2+,13-5+.
What are the key properties of (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide?
(2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide has a molecular weight of 449.47 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)pentyl]-5-(3,4-dichlorophenyl)penta-2,4-dienamide is sourced from PubChem (CID 44533601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).