(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

C28H36N4O3 — CID 144928186

IUPAC(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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)n2C)cc/c1=C\C(=C/C)N(CC)CC
InChIInChI=1S/C28H36N4O3/c1-7-23(32(8-2)9-3)15-21-10-11-22(14-19(21)4)27-13-12-26(31(27)6)20(5)25(16-29)28(35)30-17-24(34)18-33/h7,10-15,24,33-34H,4,8-9,17-18H2,1-3,5-6H3,(H,30,35)/b21-15-,23-7-,25-20+
InChIKeyGBPXUENBZIWXNE-GHNLIJOUSA-N
MW476.62 g/mol
LogP1.89
Rot. Bonds10

About (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

(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 (PubChem CID 144928186) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144928186
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)n2C)cc/c1=C\C(=C/C)N(CC)CC
InChIInChI=1S/C28H36N4O3/c1-7-23(32(8-2)9-3)15-21-10-11-22(14-19(21)4)27-13-12-26(31(27)6)20(5)25(16-29)28(35)30-17-24(34)18-33/h7,10-15,24,33-34H,4,8-9,17-18H2,1-3,5-6H3,(H,30,35)/b21-15-,23-7-,25-20+
InChIKeyGBPXUENBZIWXNE-GHNLIJOUSA-N
XLogP1.89
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)n2C)cc/c1=C\C(=C/C)N(CC)CC.
What is the InChIKey of (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?
The InChIKey is GBPXUENBZIWXNE-GHNLIJOUSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-7-23(32(8-2)9-3)15-21-10-11-22(14-19(21)4)27-13-12-26(31(27)6)20(5)25(16-29)28(35)30-17-24(34)18-33/h7,10-15,24,33-34H,4,8-9,17-18H2,1-3,5-6H3,(H,30,35)/b21-15-,23-7-,25-20+.
What are the key properties of (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?
(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 has a molecular weight of 476.62 g/mol, XLogP of 1.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144928186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).