(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol

C28H38N4O2 — CID 145041488

IUPAC(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N(C)C.CC(C)CCO
InChIInChI=1S/C23H26N4O.C5H12O/c1-7-19(26(4)5)13-17-8-9-18(12-15(17)2)22-11-10-21(27(22)6)16(3)20(14-24)23(25)28;1-5(2)3-4-6/h7-13H,2H2,1,3-6H3,(H2,25,28);5-6H,3-4H2,1-2H3/b17-13-,19-7-,20-16+;
InChIKeyKBYLSKRSXGKACF-KWHDYPDHSA-N
MW462.64 g/mol
LogP3.16
Rot. Bonds7

About (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol

(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol (PubChem CID 145041488) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol
PubChem CID145041488
Molecular FormulaC28H38N4O2
Molecular Weight462.64 g/mol
Exact Mass462.30
IUPAC Name(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N(C)C.CC(C)CCO
InChIInChI=1S/C23H26N4O.C5H12O/c1-7-19(26(4)5)13-17-8-9-18(12-15(17)2)22-11-10-21(27(22)6)16(3)20(14-24)23(25)28;1-5(2)3-4-6/h7-13H,2H2,1,3-6H3,(H2,25,28);5-6H,3-4H2,1-2H3/b17-13-,19-7-,20-16+;
InChIKeyKBYLSKRSXGKACF-KWHDYPDHSA-N
XLogP3.16
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.64
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol with MolForge

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Related Compounds

(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-morpholin-4-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide
CID 144927738
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;ethane
CID 144927764
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide
CID 144927798
(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
(E)-2-cyano-N-(2,3-dihydroxypropyl)-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide
CID 144928005
(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide
CID 144928084
(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide
CID 144928118
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]-N-(2,3-dihydroxypropyl)but-2-enamide
CID 144928186
(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane
CID 144928226
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane
CID 144928244
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane
CID 144928251
(E)-2-cyano-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]-N-(2-methylpentan-2-yl)but-2-enamide
CID 144928266

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol?
The IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol (CID 145041488) is (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol.
What is the SMILES notation for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol?
The canonical SMILES for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol is C=c1cc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N(C)C.CC(C)CCO.
What is the InChIKey of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol?
The InChIKey is KBYLSKRSXGKACF-KWHDYPDHSA-N. The full InChI is InChI=1S/C23H26N4O.C5H12O/c1-7-19(26(4)5)13-17-8-9-18(12-15(17)2)22-11-10-21(27(22)6)16(3)20(14-24)23(25)28;1-5(2)3-4-6/h7-13H,2H2,1,3-6H3,(H2,25,28);5-6H,3-4H2,1-2H3/b17-13-,19-7-,20-16+;.
What are the key properties of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol?
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol has a molecular weight of 462.64 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide;3-methylbutan-1-ol is sourced from PubChem (CID 145041488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).