methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

C16H23N5O4 — CID 108841342

IUPACmethyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C16H23N5O4/c1-13(22)19-7-9-20(10-8-19)15(23)14(11-17)12-18-3-5-21(6-4-18)16(24)25-2/h12H,3-10H2,1-2H3/b14-12-
InChIKeyWCJIPUDWGVPNMV-OWBHPGMISA-N
MW349.39 g/mol
LogP-0.53
Rot. Bonds2

About methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate

methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108841342) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
PubChem CID108841342
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Namemethyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C16H23N5O4/c1-13(22)19-7-9-20(10-8-19)15(23)14(11-17)12-18-3-5-21(6-4-18)16(24)25-2/h12H,3-10H2,1-2H3/b14-12-
InChIKeyWCJIPUDWGVPNMV-OWBHPGMISA-N
XLogP-0.53
TPSA97.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
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'}

Analyze methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]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

(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-morpholin-4-ylprop-2-enenitrile
CID 108841053
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylpiperazin-1-yl)prop-2-enenitrile
CID 108861889
methyl 4-[(Z)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]piperazine-1-carboxylate
CID 108820514
ethyl 1-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyanoprop-2-enoyl]piperidine-4-carboxylate
CID 108831020
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(methylamino)prop-2-enenitrile
CID 108841175
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-piperidin-1-ylprop-2-enenitrile
CID 108861890
methyl 4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108827598
methyl 4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]piperazine-1-carboxylate
CID 108851371
methyl 4-[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108837252
(Z)-2-(4-methylpiperazine-1-carbonyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enenitrile
CID 108862126
methyl 4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108825361
2-[[(Z)-2-cyano-3-(4-methoxycarbonylpiperazin-1-yl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846895

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108841342) is methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is COC(=O)N1CCN(/C=C(/C#N)C(=O)N2CCN(C(C)=O)CC2)CC1.
What is the InChIKey of methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
The InChIKey is WCJIPUDWGVPNMV-OWBHPGMISA-N. The full InChI is InChI=1S/C16H23N5O4/c1-13(22)19-7-9-20(10-8-19)15(23)14(11-17)12-18-3-5-21(6-4-18)16(24)25-2/h12H,3-10H2,1-2H3/b14-12-.
What are the key properties of methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate?
methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 349.39 g/mol, XLogP of -0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108841342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).