cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate

C23H29N5O2 — CID 135348638

IUPACcycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
SMILESN#C/C(C(=O)OCC1CCCCCC1)=C1/Nc2ccccc2N=C1N1CCNCC1
InChIInChI=1S/C23H29N5O2/c24-15-18(23(29)30-16-17-7-3-1-2-4-8-17)21-22(28-13-11-25-12-14-28)27-20-10-6-5-9-19(20)26-21/h5-6,9-10,17,25-26H,1-4,7-8,11-14,16H2/b21-18-
InChIKeyHQSZNLBMPALOMD-UZYVYHOESA-N
MW407.52 g/mol
LogP3.34
Rot. Bonds3

About cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate

cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate (PubChem CID 135348638) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate.

Molecular Properties

Compound Namecycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
PubChem CID135348638
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Namecycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
SMILESN#C/C(C(=O)OCC1CCCCCC1)=C1/Nc2ccccc2N=C1N1CCNCC1
InChIInChI=1S/C23H29N5O2/c24-15-18(23(29)30-16-17-7-3-1-2-4-8-17)21-22(28-13-11-25-12-14-28)27-20-10-6-5-9-19(20)26-21/h5-6,9-10,17,25-26H,1-4,7-8,11-14,16H2/b21-18-
InChIKeyHQSZNLBMPALOMD-UZYVYHOESA-N
XLogP3.34
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate with MolForge

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Launch Full Analysis

Related Compounds

cyclohexylmethyl (2Z)-2-cyano-2-[6-(2-fluorophenyl)-3-piperazin-1-yl-1H-quinoxalin-2-ylidene]acetate
CID 135348725
methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 134103035
2-ethylbutyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate;2-ethylbutyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate;piperazine
CID 165055559
cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate
CID 165001719
cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate
CID 167024166
cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
2,2-dimethylpropyl (2Z)-2-(3-chloro-1H-quinoxalin-2-ylidene)-2-cyanoacetate
CID 154032403
cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
CID 135348540
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
cyclohexyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 70622284
1-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 11426967
acetic acid;2-methyl-4-(1-methylpiperidin-4-yl)-10H-thieno[2,3-b][1,5]benzodiazepine;2-methyl-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine
CID 158183603

Frequently Asked Questions

What is the IUPAC name of cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The IUPAC name of cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate (CID 135348638) is cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate.
What is the SMILES notation for cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The canonical SMILES for cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate is N#C/C(C(=O)OCC1CCCCCC1)=C1/Nc2ccccc2N=C1N1CCNCC1.
What is the InChIKey of cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate?
The InChIKey is HQSZNLBMPALOMD-UZYVYHOESA-N. The full InChI is InChI=1S/C23H29N5O2/c24-15-18(23(29)30-16-17-7-3-1-2-4-8-17)21-22(28-13-11-25-12-14-28)27-20-10-6-5-9-19(20)26-21/h5-6,9-10,17,25-26H,1-4,7-8,11-14,16H2/b21-18-.
What are the key properties of cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate?
cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate has a molecular weight of 407.52 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate is sourced from PubChem (CID 135348638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).