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

C31H41N5O2 — CID 156709171

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

(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide (PubChem CID 156709171) has the molecular formula C31H41N5O2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide
• PubChem CID: 156709171
• Molecular Formula: C31H41N5O2
• Molecular Weight: 515.70 g/mol
• Exact Mass: 515.33
• IUPAC Name: (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide
• SMILES: C=c1cc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCOC)n2C)cc/c1=C/C(=CC)N1CCN(C)CC1
• InChI: InChI=1S/C31H41N5O2/c1-8-27(36-16-14-34(5)15-17-36)20-24-9-10-25(19-23(24)2)29-12-11-28(35(29)6)21-26(22-32)30(37)33-31(3,4)13-18-38-7/h8-12,19-21H,2,13-18H2,1,3-7H3,(H,33,37)/b24-20-,26-21+,27-8?
• InChIKey: VYECDGWWHAPAAG-REPJXMDDSA-N
• XLogP: 2.87
• TPSA: 73.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.70
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide (CID 156709171) is (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide is C=c1cc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCOC)n2C)cc/c1=C/C(=CC)N1CCN(C)CC1.

What is the InChIKey of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide?

The InChIKey is VYECDGWWHAPAAG-REPJXMDDSA-N. The full InChI is InChI=1S/C31H41N5O2/c1-8-27(36-16-14-34(5)15-17-36)20-24-9-10-25(19-23(24)2)29-12-11-28(35(29)6)21-26(22-32)30(37)33-31(3,4)13-18-38-7/h8-12,19-21H,2,13-18H2,1,3-7H3,(H,33,37)/b24-20-,26-21+,27-8?.

What are the key properties of (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide?

(E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide has a molecular weight of 515.70 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(4-methoxy-2-methylbutan-2-yl)-3-[1-methyl-5-[(4Z)-3-methylidene-4-[2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 156709171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).