(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

C32H42N4O — CID 144928266

IUPAC(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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCC)n2C)cc/c1=C/C(=C\C)N1CCCCC1
InChIInChI=1S/C32H42N4O/c1-8-17-32(5,6)34-31(37)28(22-33)24(4)29-15-16-30(35(29)7)26-14-13-25(23(3)20-26)21-27(9-2)36-18-11-10-12-19-36/h9,13-16,20-21H,3,8,10-12,17-19H2,1-2,4-7H3,(H,34,37)/b25-21-,27-9-,28-24+
InChIKeyISQDEUKXOYYKFD-FADWHXJISA-N
MW498.72 g/mol
LogP5.26
Rot. Bonds8

About (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

(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 (PubChem CID 144928266) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144928266
Molecular FormulaC32H42N4O
Molecular Weight498.72 g/mol
Exact Mass498.34
IUPAC Name(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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCC)n2C)cc/c1=C/C(=C\C)N1CCCCC1
InChIInChI=1S/C32H42N4O/c1-8-17-32(5,6)34-31(37)28(22-33)24(4)29-15-16-30(35(29)7)26-14-13-25(23(3)20-26)21-27(9-2)36-18-11-10-12-19-36/h9,13-16,20-21H,3,8,10-12,17-19H2,1-2,4-7H3,(H,34,37)/b25-21-,27-9-,28-24+
InChIKeyISQDEUKXOYYKFD-FADWHXJISA-N
XLogP5.26
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCC)n2C)cc/c1=C/C(=C\C)N1CCCCC1.
What is the InChIKey of (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?
The InChIKey is ISQDEUKXOYYKFD-FADWHXJISA-N. The full InChI is InChI=1S/C32H42N4O/c1-8-17-32(5,6)34-31(37)28(22-33)24(4)29-15-16-30(35(29)7)26-14-13-25(23(3)20-26)21-27(9-2)36-18-11-10-12-19-36/h9,13-16,20-21H,3,8,10-12,17-19H2,1-2,4-7H3,(H,34,37)/b25-21-,27-9-,28-24+.
What are the key properties of (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?
(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 has a molecular weight of 498.72 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-piperidin-1-ylbut-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]-N-(2-methylpentan-2-yl)but-2-enamide is sourced from PubChem (CID 144928266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).