(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

C31H41N5O3 — CID 144927798

IUPAC(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
SMILESC=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)n2C)cc1=C)NCCN1CCOCC1
InChIInChI=1S/C31H41N5O3/c1-22-19-26(8-7-25(22)20-23(2)33-12-13-36-14-17-39-18-15-36)29-10-9-28(35(29)6)24(3)27(21-32)30(38)34-31(4,5)11-16-37/h7-10,19-20,33,37H,1-2,11-18H2,3-6H3,(H,34,38)/b25-20-,27-24+
InChIKeyWPELADOOQADLKV-BRFJGEFUSA-N
MW531.70 g/mol
LogP1.89
Rot. Bonds11

About (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

(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 (PubChem CID 144927798) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID144927798
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Name(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
SMILESC=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)n2C)cc1=C)NCCN1CCOCC1
InChIInChI=1S/C31H41N5O3/c1-22-19-26(8-7-25(22)20-23(2)33-12-13-36-14-17-39-18-15-36)29-10-9-28(35(29)6)24(3)27(21-32)30(38)34-31(4,5)11-16-37/h7-10,19-20,33,37H,1-2,11-18H2,3-6H3,(H,34,38)/b25-20-,27-24+
InChIKeyWPELADOOQADLKV-BRFJGEFUSA-N
XLogP1.89
TPSA102.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(2-morpholin-4-ylethylamino)prop-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-[2-(2-morpholin-4-ylethylamino)prop-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-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide (CID 144927798) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(=O)NC(C)(C)CCO)n2C)cc1=C)NCCN1CCOCC1.
What is the InChIKey of (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?
The InChIKey is WPELADOOQADLKV-BRFJGEFUSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-22-19-26(8-7-25(22)20-23(2)33-12-13-36-14-17-39-18-15-36)29-10-9-28(35(29)6)24(3)27(21-32)30(38)34-31(4,5)11-16-37/h7-10,19-20,33,37H,1-2,11-18H2,3-6H3,(H,34,38)/b25-20-,27-24+.
What are the key properties of (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?
(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 has a molecular weight of 531.70 g/mol, XLogP of 1.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-[2-(2-morpholin-4-ylethylamino)prop-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide is sourced from PubChem (CID 144927798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).