(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

C26H32N4O3 — CID 144928005

IUPAC(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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)n2C)cc/c1=C/C(=C\C)N(C)C
InChIInChI=1S/C26H32N4O3/c1-7-21(29(4)5)13-19-8-9-20(12-17(19)2)25-11-10-24(30(25)6)18(3)23(14-27)26(33)28-15-22(32)16-31/h7-13,22,31-32H,2,15-16H2,1,3-6H3,(H,28,33)/b19-13-,21-7-,23-18+
InChIKeyYDYODCAKHKLSLM-SJHMVOHISA-N
MW448.57 g/mol
LogP1.11
Rot. Bonds8

About (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

(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 (PubChem CID 144928005) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144928005
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)n2C)cc/c1=C/C(=C\C)N(C)C
InChIInChI=1S/C26H32N4O3/c1-7-21(29(4)5)13-19-8-9-20(12-17(19)2)25-11-10-24(30(25)6)18(3)23(14-27)26(33)28-15-22(32)16-31/h7-13,22,31-32H,2,15-16H2,1,3-6H3,(H,28,33)/b19-13-,21-7-,23-18+
InChIKeyYDYODCAKHKLSLM-SJHMVOHISA-N
XLogP1.11
TPSA101.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.11
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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NCC(O)CO)n2C)cc/c1=C/C(=C\C)N(C)C.
What is the InChIKey of (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?
The InChIKey is YDYODCAKHKLSLM-SJHMVOHISA-N. The full InChI is InChI=1S/C26H32N4O3/c1-7-21(29(4)5)13-19-8-9-20(12-17(19)2)25-11-10-24(30(25)6)18(3)23(14-27)26(33)28-15-22(32)16-31/h7-13,22,31-32H,2,15-16H2,1,3-6H3,(H,28,33)/b19-13-,21-7-,23-18+.
What are the key properties of (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?
(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 has a molecular weight of 448.57 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144928005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).