(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid

C24H24N4O3 — CID 142183963

IUPAC(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid
SMILESC/C=C(\C=C(/NC)C(=O)O)CNc1ccccc1C(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C24H24N4O3/c1-3-16(12-21(25-2)24(30)31)14-26-20-11-7-6-10-19(20)23(29)28-22-13-17-8-4-5-9-18(17)15-27-22/h3-13,15,25-26H,14H2,1-2H3,(H,30,31)(H,27,28,29)/b16-3+,21-12-
InChIKeyZPJCRDHYISPGDN-ROWDRCNBSA-N
MW416.48 g/mol
LogP4.03
Rot. Bonds8

About (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid

(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid (PubChem CID 142183963) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid
PubChem CID142183963
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid
SMILESC/C=C(\C=C(/NC)C(=O)O)CNc1ccccc1C(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C24H24N4O3/c1-3-16(12-21(25-2)24(30)31)14-26-20-11-7-6-10-19(20)23(29)28-22-13-17-8-4-5-9-18(17)15-27-22/h3-13,15,25-26H,14H2,1-2H3,(H,30,31)(H,27,28,29)/b16-3+,21-12-
InChIKeyZPJCRDHYISPGDN-ROWDRCNBSA-N
XLogP4.03
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-amino-4-pyridinyl)methylamino]-N-isoquinolin-3-ylbenzamide
CID 58763653
2-chloro-N-isoquinolin-3-ylbenzamide
CID 5237288
N-isoquinolin-3-yl-2-[(3-thiophen-3-yl-4-pyridinyl)methylamino]benzamide
CID 12020681
2-(but-3-enylamino)-N-isoquinolin-3-ylpyridine-3-carboxamide
CID 142183950
2-[(2-bromo-4-pyridinyl)-methylamino]-N-isoquinolin-3-ylbenzamide
CID 86595405
N-isoquinolin-3-yl-2-(pyridin-4-ylmethylsulfanyl)benzamide
CID 10090622
N-isoquinolin-3-yl-3-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 67044182
N-methylisoquinolin-3-amine
CID 24976745
N-isoquinolin-3-yl-2-methoxy-2-methylbutanamide
CID 138013916
diethyl 2-[(isoquinolin-3-ylamino)methylidene]propanedioate
CID 617775
2-acetamido-N-(5-methyl-2-pyridinyl)benzamide
CID 3419265
2-[(2-anilino-2-oxoethyl)amino]-N-(4-methoxyphenyl)benzamide
CID 9105493

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid?
The IUPAC name of (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid (CID 142183963) is (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid?
The canonical SMILES for (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid is C/C=C(\C=C(/NC)C(=O)O)CNc1ccccc1C(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid?
The InChIKey is ZPJCRDHYISPGDN-ROWDRCNBSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-3-16(12-21(25-2)24(30)31)14-26-20-11-7-6-10-19(20)23(29)28-22-13-17-8-4-5-9-18(17)15-27-22/h3-13,15,25-26H,14H2,1-2H3,(H,30,31)(H,27,28,29)/b16-3+,21-12-.
What are the key properties of (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid?
(2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-4-[[2-(isoquinolin-3-ylcarbamoyl)anilino]methyl]-2-(methylamino)hexa-2,4-dienoic acid is sourced from PubChem (CID 142183963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).