(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane

C26H32N4O2 — CID 144927971

IUPAC(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N1CCOCC1.CC
InChIInChI=1S/C24H26N4O2.C2H6/c1-4-21(28-9-11-30-12-10-28)14-18-5-6-19(13-17(18)2)23-8-7-22(27(23)3)15-20(16-25)24(26)29;1-2/h4-8,13-15H,2,9-12H2,1,3H3,(H2,26,29);1-2H3/b18-14-,20-15+,21-4-;
InChIKeyBVVMYYMBECRDLI-DTQFAQITSA-N
MW432.57 g/mol
LogP2.54
Rot. Bonds5

About (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane

(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane (PubChem CID 144927971) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane
PubChem CID144927971
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N1CCOCC1.CC
InChIInChI=1S/C24H26N4O2.C2H6/c1-4-21(28-9-11-30-12-10-28)14-18-5-6-19(13-17(18)2)23-8-7-22(27(23)3)15-20(16-25)24(26)29;1-2/h4-8,13-15H,2,9-12H2,1,3H3,(H2,26,29);1-2H3/b18-14-,20-15+,21-4-;
InChIKeyBVVMYYMBECRDLI-DTQFAQITSA-N
XLogP2.54
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane (CID 144927971) is (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane.
What is the SMILES notation for (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane is C=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N1CCOCC1.CC.
What is the InChIKey of (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane?
The InChIKey is BVVMYYMBECRDLI-DTQFAQITSA-N. The full InChI is InChI=1S/C24H26N4O2.C2H6/c1-4-21(28-9-11-30-12-10-28)14-18-5-6-19(13-17(18)2)23-8-7-22(27(23)3)15-20(16-25)24(26)29;1-2/h4-8,13-15H,2,9-12H2,1,3H3,(H2,26,29);1-2H3/b18-14-,20-15+,21-4-;.
What are the key properties of (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane?
(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane has a molecular weight of 432.57 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane is sourced from PubChem (CID 144927971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).