(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide

C31H41N5O2 — CID 144928118

IUPAC(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-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)N1CCN(C)CC1
InChIInChI=1S/C31H41N5O2/c1-8-26(36-16-14-34(6)15-17-36)20-24-9-10-25(19-22(24)2)29-12-11-28(35(29)7)23(3)27(21-32)30(38)33-31(4,5)13-18-37/h8-12,19-20,37H,2,13-18H2,1,3-7H3,(H,33,38)/b24-20-,26-8-,27-23+
InChIKeyVKJJEIWTJVVMIK-MCFPZFSISA-N
MW515.70 g/mol
LogP2.61
Rot. Bonds8

About (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide (PubChem CID 144928118) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide
PubChem CID144928118
Molecular FormulaC31H41N5O2
Molecular Weight515.70 g/mol
Exact Mass515.33
IUPAC Name(E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-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)N1CCN(C)CC1
InChIInChI=1S/C31H41N5O2/c1-8-26(36-16-14-34(6)15-17-36)20-24-9-10-25(19-22(24)2)29-12-11-28(35(29)7)23(3)27(21-32)30(38)33-31(4,5)13-18-37/h8-12,19-20,37H,2,13-18H2,1,3-7H3,(H,33,38)/b24-20-,26-8-,27-23+
InChIKeyVKJJEIWTJVVMIK-MCFPZFSISA-N
XLogP2.61
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 52.61
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'}

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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-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide (CID 144928118) is (E)-2-cyano-N-(4-hydroxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[(E)-2-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-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)N1CCN(C)CC1.
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-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide?
The InChIKey is VKJJEIWTJVVMIK-MCFPZFSISA-N. The full InChI is InChI=1S/C31H41N5O2/c1-8-26(36-16-14-34(6)15-17-36)20-24-9-10-25(19-22(24)2)29-12-11-28(35(29)7)23(3)27(21-32)30(38)33-31(4,5)13-18-37/h8-12,19-20,37H,2,13-18H2,1,3-7H3,(H,33,38)/b24-20-,26-8-,27-23+.
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-(4-methylpiperazin-1-yl)but-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-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide has a molecular weight of 515.70 g/mol, XLogP of 2.61, 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-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]but-2-enamide is sourced from PubChem (CID 144928118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).