(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

C30H38N4O3 — CID 144927738

IUPAC(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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)n2C)cc/c1=C/C(=C\C)N1CCOCC1
InChIInChI=1S/C30H38N4O3/c1-7-25(34-13-16-37-17-14-34)19-23-8-9-24(18-21(23)2)28-11-10-27(33(28)6)22(3)26(20-31)29(36)32-30(4,5)12-15-35/h7-11,18-19,35H,2,12-17H2,1,3-6H3,(H,32,36)/b23-19-,25-7-,26-22+
InChIKeyIDGNYMNCYFJJPZ-VVHUVMRQSA-N
MW502.66 g/mol
LogP2.69
Rot. Bonds8

About (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

(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 (PubChem CID 144927738) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144927738
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name(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
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)n2C)cc/c1=C/C(=C\C)N1CCOCC1
InChIInChI=1S/C30H38N4O3/c1-7-25(34-13-16-37-17-14-34)19-23-8-9-24(18-21(23)2)28-11-10-27(33(28)6)22(3)26(20-31)29(36)32-30(4,5)12-15-35/h7-11,18-19,35H,2,12-17H2,1,3-6H3,(H,32,36)/b23-19-,25-7-,26-22+
InChIKeyIDGNYMNCYFJJPZ-VVHUVMRQSA-N
XLogP2.69
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 52.69
H-Bond Donors ≤ 52
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=c1cc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)n2C)cc/c1=C/C(=C\C)N1CCOCC1.
What is the InChIKey of (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?
The InChIKey is IDGNYMNCYFJJPZ-VVHUVMRQSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-7-25(34-13-16-37-17-14-34)19-23-8-9-24(18-21(23)2)28-11-10-27(33(28)6)22(3)26(20-31)29(36)32-30(4,5)12-15-35/h7-11,18-19,35H,2,12-17H2,1,3-6H3,(H,32,36)/b23-19-,25-7-,26-22+.
What are the key properties of (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?
(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 has a molecular weight of 502.66 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 144927738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).