methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate

C22H28N4O3 — CID 108849133

IUPACmethyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C22H28N4O3/c1-16(18-8-7-17-5-3-4-6-19(17)13-18)24-21(27)20(14-23)15-25-9-11-26(12-10-25)22(28)29-2/h7-8,13,15-16H,3-6,9-12H2,1-2H3,(H,24,27)/b20-15-
InChIKeyGKJDWGXWMSIOAW-HKWRFOASSA-N
MW396.49 g/mol
LogP2.53
Rot. Bonds4

About methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate

methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate (PubChem CID 108849133) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate
PubChem CID108849133
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Namemethyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C22H28N4O3/c1-16(18-8-7-17-5-3-4-6-19(17)13-18)24-21(27)20(14-23)15-25-9-11-26(12-10-25)22(28)29-2/h7-8,13,15-16H,3-6,9-12H2,1-2H3,(H,24,27)/b20-15-
InChIKeyGKJDWGXWMSIOAW-HKWRFOASSA-N
XLogP2.53
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.53
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'}

Analyze methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-piperidin-1-yl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848894
methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propylamino]prop-1-enyl]piperazine-1-carboxylate
CID 108848387
(Z)-2-cyano-3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108849078
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848874
ethyl 4-[(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108847216
(Z)-2-cyano-3-(2-methylpiperidin-1-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848941
(Z)-3-(4-acetylpiperazin-1-yl)-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847345
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-piperidin-1-ylprop-2-enamide
CID 108847029
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848862
2-(4-formylpiperazin-1-yl)-2-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 108511292
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848853
methyl 4-[[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]amino]benzoate
CID 108848986

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate (CID 108849133) is methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate is COC(=O)N1CCN(/C=C(/C#N)C(=O)NC(C)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate?
The InChIKey is GKJDWGXWMSIOAW-HKWRFOASSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16(18-8-7-17-5-3-4-6-19(17)13-18)24-21(27)20(14-23)15-25-9-11-26(12-10-25)22(28)29-2/h7-8,13,15-16H,3-6,9-12H2,1-2H3,(H,24,27)/b20-15-.
What are the key properties of methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate?
methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-2-cyano-3-oxo-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108849133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).