(E)-2-cyano-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

C27H35N5O — CID 144928226

IUPAC(E)-2-cyano-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(N)=O)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1.CC
InChIInChI=1S/C25H29N5O.C2H6/c1-5-22(30-12-10-28(3)11-13-30)15-19-6-7-20(14-18(19)2)24-9-8-23(29(24)4)16-21(17-26)25(27)31;1-2/h5-9,14-16H,2,10-13H2,1,3-4H3,(H2,27,31);1-2H3/b19-15-,21-16+,22-5-;
InChIKeyWQEOIYUTICIYPO-ZXCVIVRYSA-N
MW445.61 g/mol
LogP2.45
Rot. Bonds5

About (E)-2-cyano-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-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 144928226) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is (E)-2-cyano-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-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 CID144928226
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name(E)-2-cyano-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(N)=O)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1.CC
InChIInChI=1S/C25H29N5O.C2H6/c1-5-22(30-12-10-28(3)11-13-30)15-19-6-7-20(14-18(19)2)24-9-8-23(29(24)4)16-21(17-26)25(27)31;1-2/h5-9,14-16H,2,10-13H2,1,3-4H3,(H2,27,31);1-2H3/b19-15-,21-16+,22-5-;
InChIKeyWQEOIYUTICIYPO-ZXCVIVRYSA-N
XLogP2.45
TPSA78.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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-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 144928226) is (E)-2-cyano-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-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-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(N)=O)n2C)cc/c1=C/C(=C\C)N1CCN(C)CC1.CC.
What is the InChIKey of (E)-2-cyano-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 WQEOIYUTICIYPO-ZXCVIVRYSA-N. The full InChI is InChI=1S/C25H29N5O.C2H6/c1-5-22(30-12-10-28(3)11-13-30)15-19-6-7-20(14-18(19)2)24-9-8-23(29(24)4)16-21(17-26)25(27)31;1-2/h5-9,14-16H,2,10-13H2,1,3-4H3,(H2,27,31);1-2H3/b19-15-,21-16+,22-5-;.
What are the key properties of (E)-2-cyano-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-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 445.61 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-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 144928226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).