1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione

C23H27N3O3 — CID 142032724

IUPAC1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
SMILESC=C/C=c1/c(C(=O)C(=O)N2CCN(C(=O)C(/C=C\C)=C/C=C)CC2)c[nH]/c1=C/C
InChIInChI=1S/C23H27N3O3/c1-5-9-17(10-6-2)22(28)25-12-14-26(15-13-25)23(29)21(27)19-16-24-20(8-4)18(19)11-7-3/h5-11,16,24H,1,3,12-15H2,2,4H3/b10-6-,17-9+,18-11-,20-8+
InChIKeyBGYDXKRRLBYDGV-ZQUFHJRUSA-N
MW393.49 g/mol
LogP1.32
Rot. Bonds6

About 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione

1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione (PubChem CID 142032724) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
PubChem CID142032724
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
SMILESC=C/C=c1/c(C(=O)C(=O)N2CCN(C(=O)C(/C=C\C)=C/C=C)CC2)c[nH]/c1=C/C
InChIInChI=1S/C23H27N3O3/c1-5-9-17(10-6-2)22(28)25-12-14-26(15-13-25)23(29)21(27)19-16-24-20(8-4)18(19)11-7-3/h5-11,16,24H,1,3,12-15H2,2,4H3/b10-6-,17-9+,18-11-,20-8+
InChIKeyBGYDXKRRLBYDGV-ZQUFHJRUSA-N
XLogP1.32
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione (CID 142032724) is 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione is C=C/C=c1/c(C(=O)C(=O)N2CCN(C(=O)C(/C=C\C)=C/C=C)CC2)c[nH]/c1=C/C.
What is the InChIKey of 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione?
The InChIKey is BGYDXKRRLBYDGV-ZQUFHJRUSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-5-9-17(10-6-2)22(28)25-12-14-26(15-13-25)23(29)21(27)19-16-24-20(8-4)18(19)11-7-3/h5-11,16,24H,1,3,12-15H2,2,4H3/b10-6-,17-9+,18-11-,20-8+.
What are the key properties of 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione?
1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione has a molecular weight of 393.49 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,5E)-5-ethylidene-4-prop-2-enylidene-1H-pyrrol-3-yl]-2-[4-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 142032724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).