(2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide

C31H30N2O3 — CID 14347375

IUPAC(2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)NCCCc2cccc3ccncc23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H30N2O3/c1-35-27-15-11-25(12-16-27)29(26-13-17-28(36-2)18-14-26)9-4-10-31(34)33-20-5-8-23-6-3-7-24-19-21-32-22-30(23)24/h3-4,6-7,9-19,21-22H,5,8,20H2,1-2H3,(H,33,34)/b10-4+
InChIKeyROOBLDZHZFHRDZ-ONNFQVAWSA-N
MW478.59 g/mol
LogP5.99
Rot. Bonds10

About (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide

(2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide (PubChem CID 14347375) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide
PubChem CID14347375
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Name(2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide
SMILESCOc1ccc(C(=C/C=C/C(=O)NCCCc2cccc3ccncc23)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H30N2O3/c1-35-27-15-11-25(12-16-27)29(26-13-17-28(36-2)18-14-26)9-4-10-31(34)33-20-5-8-23-6-3-7-24-19-21-32-22-30(23)24/h3-4,6-7,9-19,21-22H,5,8,20H2,1-2H3,(H,33,34)/b10-4+
InChIKeyROOBLDZHZFHRDZ-ONNFQVAWSA-N
XLogP5.99
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(2E,4Z)-5-(3-fluorophenyl)-5-(4-methoxyphenyl)-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
CID 88605091
N-isoquinolin-5-yl-5-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76533584
5-(4-methoxyphenyl)-5-phenyl-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54386374
(2Z)-5,5-diphenyl-N-(4-pyridin-3-ylbutyl)penta-2,4-dienamide
CID 14347364
(E)-3-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)but-2-enamide
CID 110408542
N-[3-(7-methoxynaphthalen-1-yl)propyl]acetamide
CID 10220759
5-(4-methoxynaphthalen-2-yl)-5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]penta-2,4-dienamide
CID 54167167
N-[(1R)-1-cyclopentyl-4-pyridin-3-ylbutyl]-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide
CID 57019933
(2E,4E)-5-(4-methoxyphenyl)-N-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]undeca-2,4-dienamide
CID 22155183
methyl 5-(4-methoxyphenyl)-5-phenylpenta-2,4-dienoate
CID 54355919
N-isoquinolin-5-yl-5,5-diphenylpenta-2,4-dienamide
CID 76533383
2-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)acetamide
CID 110400247

Frequently Asked Questions

What is the IUPAC name of (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide?
The IUPAC name of (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide (CID 14347375) is (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide?
The canonical SMILES for (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide is COc1ccc(C(=C/C=C/C(=O)NCCCc2cccc3ccncc23)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide?
The InChIKey is ROOBLDZHZFHRDZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C31H30N2O3/c1-35-27-15-11-25(12-16-27)29(26-13-17-28(36-2)18-14-26)9-4-10-31(34)33-20-5-8-23-6-3-7-24-19-21-32-22-30(23)24/h3-4,6-7,9-19,21-22H,5,8,20H2,1-2H3,(H,33,34)/b10-4+.
What are the key properties of (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide?
(2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide has a molecular weight of 478.59 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(3-isoquinolin-8-ylpropyl)-5,5-bis(4-methoxyphenyl)penta-2,4-dienamide is sourced from PubChem (CID 14347375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).