(E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane

C33H47N5O2 — CID 156709170

IUPAC(E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCOC)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1.CC
InChIInChI=1S/C31H41N5O2.C2H6/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;1-2/h8-12,19-21H,2,13-18H2,1,3-7H3,(H,33,37);1-2H3/b24-20-,26-21+,27-8-;
InChIKeyQBHUQYCNERHIEN-DGUUVOJTSA-N
MW545.77 g/mol
LogP3.90
Rot. Bonds9

About (E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane

(E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane (PubChem CID 156709170) has the molecular formula C33H47N5O2 and a molecular weight of 545.77 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane
PubChem CID156709170
Molecular FormulaC33H47N5O2
Molecular Weight545.77 g/mol
Exact Mass545.37
IUPAC Name(E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCOC)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1.CC
InChIInChI=1S/C31H41N5O2.C2H6/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;1-2/h8-12,19-21H,2,13-18H2,1,3-7H3,(H,33,37);1-2H3/b24-20-,26-21+,27-8-;
InChIKeyQBHUQYCNERHIEN-DGUUVOJTSA-N
XLogP3.90
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
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-methoxy-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]prop-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane (CID 156709170) is (E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane.
What is the SMILES notation for (E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane is C=c1cc(-c2ccc(/C=C(\C#N)C(=O)NC(C)(C)CCOC)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1.CC.
What is the InChIKey of (E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane?
The InChIKey is QBHUQYCNERHIEN-DGUUVOJTSA-N. The full InChI is InChI=1S/C31H41N5O2.C2H6/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;1-2/h8-12,19-21H,2,13-18H2,1,3-7H3,(H,33,37);1-2H3/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-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane?
(E)-2-cyano-N-(4-methoxy-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]prop-2-enamide;ethane has a molecular weight of 545.77 g/mol, XLogP of 3.90, 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-[(E)-2-(4-methylpiperazin-1-yl)but-2-enylidene]cyclohexa-1,5-dien-1-yl]pyrrol-2-yl]prop-2-enamide;ethane is sourced from PubChem (CID 156709170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).