(2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide

C21H25N3O — CID 145392138

IUPAC(2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide
SMILESC=C(/C=C(\C)C(=O)Nc1cc2ccccc2cn1)C1CCN(C)CC1
InChIInChI=1S/C21H25N3O/c1-15(17-8-10-24(3)11-9-17)12-16(2)21(25)23-20-13-18-6-4-5-7-19(18)14-22-20/h4-7,12-14,17H,1,8-11H2,2-3H3,(H,22,23,25)/b16-12+
InChIKeyWNQFITWDXMAFHD-FOWTUZBSSA-N
MW335.45 g/mol
LogP4.02
Rot. Bonds4

About (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide

(2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide (PubChem CID 145392138) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide
PubChem CID145392138
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide
SMILESC=C(/C=C(\C)C(=O)Nc1cc2ccccc2cn1)C1CCN(C)CC1
InChIInChI=1S/C21H25N3O/c1-15(17-8-10-24(3)11-9-17)12-16(2)21(25)23-20-13-18-6-4-5-7-19(18)14-22-20/h4-7,12-14,17H,1,8-11H2,2-3H3,(H,22,23,25)/b16-12+
InChIKeyWNQFITWDXMAFHD-FOWTUZBSSA-N
XLogP4.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide?
The IUPAC name of (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide (CID 145392138) is (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide?
The canonical SMILES for (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide is C=C(/C=C(\C)C(=O)Nc1cc2ccccc2cn1)C1CCN(C)CC1.
What is the InChIKey of (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide?
The InChIKey is WNQFITWDXMAFHD-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15(17-8-10-24(3)11-9-17)12-16(2)21(25)23-20-13-18-6-4-5-7-19(18)14-22-20/h4-7,12-14,17H,1,8-11H2,2-3H3,(H,22,23,25)/b16-12+.
What are the key properties of (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide?
(2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide has a molecular weight of 335.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-isoquinolin-3-yl-2-methyl-4-(1-methylpiperidin-4-yl)penta-2,4-dienamide is sourced from PubChem (CID 145392138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).