ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate

C42H36N8O2 — CID 88932231

IUPACethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate
SMILESC=N/C(C#N)=C(C(/C#N)=C/C=C/C1=C(N2CCN(C(=O)OCC)CC2)/C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)\c1ccccc1
InChIInChI=1S/C42H36N8O2/c1-3-52-42(51)50-24-22-49(23-25-50)41-33(16-10-18-35(26-43)39(37(28-45)29-46)31-12-6-4-7-13-31)20-21-34(41)17-11-19-36(27-44)40(38(30-47)48-2)32-14-8-5-9-15-32/h4-19,37H,2-3,20-25H2,1H3/b17-11+,18-10+,33-16+,36-19+,39-35-,40-38+
InChIKeyLBKZEHLZALPOTO-HLXBHTBASA-N
MW684.80 g/mol
LogP7.57
Rot. Bonds11

About ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate

ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate (PubChem CID 88932231) has the molecular formula C42H36N8O2 and a molecular weight of 684.80 g/mol. Its IUPAC name is ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate
PubChem CID88932231
Molecular FormulaC42H36N8O2
Molecular Weight684.80 g/mol
Exact Mass684.30
IUPAC Nameethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate
SMILESC=N/C(C#N)=C(C(/C#N)=C/C=C/C1=C(N2CCN(C(=O)OCC)CC2)/C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)\c1ccccc1
InChIInChI=1S/C42H36N8O2/c1-3-52-42(51)50-24-22-49(23-25-50)41-33(16-10-18-35(26-43)39(37(28-45)29-46)31-12-6-4-7-13-31)20-21-34(41)17-11-19-36(27-44)40(38(30-47)48-2)32-14-8-5-9-15-32/h4-19,37H,2-3,20-25H2,1H3/b17-11+,18-10+,33-16+,36-19+,39-35-,40-38+
InChIKeyLBKZEHLZALPOTO-HLXBHTBASA-N
XLogP7.57
TPSA164.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.80
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

(3Z,5E)-6-[(3E)-2-(4-formylpiperazin-1-yl)-3-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]-2-phenylhexa-1,3,5-triene-1,1,3-tricarbonitrile
CID 88558373
ethyl 4-[2-[(1E,3Z)-4-cyano-6,6-diisocyano-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4Z)-4,6-dicyano-7-imino-5-phenylhepta-2,4,6-trienylidene]cyclopenten-1-yl]piperazine-1-carboxylate
CID 91117944
ethyl 4-[(5E)-2-[(1E,3Z,5E)-6-amino-4,6-dicyano-5-phenylhexa-1,3,5-trienyl]-5-(4-aminopent-4-enylidene)cyclopenten-1-yl]piperazine-1-carboxylate
CID 142970649
butane;[(3Z,5E)-2,4-dicyano-7-[3-[(1E,3Z)-4-cyano-6,6-diisocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-(4-ethoxycarbonylpiperazin-1-yl)cyclopent-2-en-1-ylidene]-3-(4-methylphenyl)hepta-1,3,5-trienylidene]azanide;ethanamine
CID 91261117
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
CID 72591940
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-(N-phenylanilino)cyclopent-2-en-1-ylidene]-1,1,3-tricyanohexa-2,4-dien-2-yl]benzoic acid
CID 72607118
4-[6-[3-[5-(4-carboxyphenyl)-4,6-dicyano-6-isocyanohexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]-1,3-dicyano-1-isocyanohexa-2,4-dien-2-yl]benzoic acid
CID 91066842
[(3E,5E)-2-[(Z)-2-cyano-2-isocyano-1-(4-methylphenyl)ethenyl]-5-[3-[(1E,3Z,5E)-4,6-dicyano-6-isocyano-5-(4-methylphenyl)hexa-1,3,5-trienyl]-2-morpholin-4-ylcyclopent-2-en-1-ylidene]penta-1,3-dienylidene]azanide
CID 58681582
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108834975
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 4-(2-cyano-4-methylphenyl)piperazine-1-carboxylate
CID 107928001

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate (CID 88932231) is ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate is C=N/C(C#N)=C(C(/C#N)=C/C=C/C1=C(N2CCN(C(=O)OCC)CC2)/C(=C/C=C/C(C#N)=C(\c2ccccc2)C(C#N)C#N)CC1)\c1ccccc1.
What is the InChIKey of ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate?
The InChIKey is LBKZEHLZALPOTO-HLXBHTBASA-N. The full InChI is InChI=1S/C42H36N8O2/c1-3-52-42(51)50-24-22-49(23-25-50)41-33(16-10-18-35(26-43)39(37(28-45)29-46)31-12-6-4-7-13-31)20-21-34(41)17-11-19-36(27-44)40(38(30-47)48-2)32-14-8-5-9-15-32/h4-19,37H,2-3,20-25H2,1H3/b17-11+,18-10+,33-16+,36-19+,39-35-,40-38+.
What are the key properties of ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate?
ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate has a molecular weight of 684.80 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5E)-2-[(1E,3Z,5E)-4,6-dicyano-6-(methylideneamino)-5-phenylhexa-1,3,5-trienyl]-5-[(2E,4E)-4,6,6-tricyano-5-phenylhexa-2,4-dienylidene]cyclopenten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 88932231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).