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

C31H36N6O2 — CID 142970649

IUPACethyl 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
SMILESC=C(N)CC/C=C1\CCC(/C=C/C=C(C#N)/C(=C(/N)C#N)c2ccccc2)=C1N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C31H36N6O2/c1-3-39-31(38)37-19-17-36(18-20-37)30-25(12-7-9-23(2)34)15-16-26(30)13-8-14-27(21-32)29(28(35)22-33)24-10-5-4-6-11-24/h4-6,8,10-14H,2-3,7,9,15-20,34-35H2,1H3/b13-8+,25-12+,27-14+,29-28+
InChIKeyRGAVGFDDUQIJOB-NVBKOKMRSA-N
MW524.67 g/mol
LogP4.89
Rot. Bonds9

About 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

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 (PubChem CID 142970649) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID142970649
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Nameethyl 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
SMILESC=C(N)CC/C=C1\CCC(/C=C/C=C(C#N)/C(=C(/N)C#N)c2ccccc2)=C1N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C31H36N6O2/c1-3-39-31(38)37-19-17-36(18-20-37)30-25(12-7-9-23(2)34)15-16-26(30)13-8-14-27(21-32)29(28(35)22-33)24-10-5-4-6-11-24/h4-6,8,10-14H,2-3,7,9,15-20,34-35H2,1H3/b13-8+,25-12+,27-14+,29-28+
InChIKeyRGAVGFDDUQIJOB-NVBKOKMRSA-N
XLogP4.89
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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
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
(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-benzoylpiperazine-1-carboxylate
CID 3273572
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
ethyl 4-[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856904
ethyl 5-(4-chlorophenyl)-2-cyano-5-(4-phenylpiperazin-1-yl)penta-2,4-dienoate
CID 5112594
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
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 4-[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108834975
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)-6-amino-4,6-dicyano-5-phenylhexa-1,3,5-trienyl]-5-(4-aminopent-4-enylidene)cyclopenten-1-yl]piperazine-1-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(N)CC/C=C1\CCC(/C=C/C=C(C#N)/C(=C(/N)C#N)c2ccccc2)=C1N1CCN(C(=O)OCC)CC1.
What is the InChIKey of 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?
The InChIKey is RGAVGFDDUQIJOB-NVBKOKMRSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-3-39-31(38)37-19-17-36(18-20-37)30-25(12-7-9-23(2)34)15-16-26(30)13-8-14-27(21-32)29(28(35)22-33)24-10-5-4-6-11-24/h4-6,8,10-14H,2-3,7,9,15-20,34-35H2,1H3/b13-8+,25-12+,27-14+,29-28+.
What are the key properties of 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?
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 has a molecular weight of 524.67 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142970649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).