cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate

C29H31FN4O2 — CID 165001719

IUPACcyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate
SMILESN#C/C(C(=O)OCC1CCCCC1)=C1/Cc2ccc(-c3ccccc3F)cc2N=C1N1CCNCC1
InChIInChI=1S/C29H31FN4O2/c30-26-9-5-4-8-23(26)21-10-11-22-16-24(28(33-27(22)17-21)34-14-12-32-13-15-34)25(18-31)29(35)36-19-20-6-2-1-3-7-20/h4-5,8-11,17,20,32H,1-3,6-7,12-16,19H2/b25-24+
InChIKeyIIVCIFMECBNUFI-OCOZRVBESA-N
MW486.59 g/mol
LogP4.93
Rot. Bonds4

About cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate

cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate (PubChem CID 165001719) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate.

Molecular Properties

Compound Namecyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate
PubChem CID165001719
Molecular FormulaC29H31FN4O2
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Namecyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate
SMILESN#C/C(C(=O)OCC1CCCCC1)=C1/Cc2ccc(-c3ccccc3F)cc2N=C1N1CCNCC1
InChIInChI=1S/C29H31FN4O2/c30-26-9-5-4-8-23(26)21-10-11-22-16-24(28(33-27(22)17-21)34-14-12-32-13-15-34)25(18-31)29(35)36-19-20-6-2-1-3-7-20/h4-5,8-11,17,20,32H,1-3,6-7,12-16,19H2/b25-24+
InChIKeyIIVCIFMECBNUFI-OCOZRVBESA-N
XLogP4.93
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
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 cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-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
cycloheptylmethyl (2Z)-2-cyano-2-(3-piperazin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 135348638
cyclohexylmethyl 2-cyano-2-(8-fluoro-3-piperazin-1-yl-1,2-dihydroquinoxalin-2-yl)acetate
CID 167024166
(2Z)-3-(cyclohexylmethoxy)-2-(8-fluoro-3-piperazin-1-yl-1H-quinoxalin-2-ylidene)-3-hydroxypropanenitrile
CID 167024696
cyclohexylmethyl 2-cyano-2-[6-(4-fluorophenyl)-3-piperazin-1-ylquinoxalin-2-yl]acetate
CID 135348540
cyclohexylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 135348554
methyl 1-[2-cyano-5-(2-fluorophenyl)phenyl]piperidine-4-carboxylate
CID 171037847
1-[3-fluoro-5-(2-fluorophenyl)phenyl]piperazine
CID 11708865
methyl (2Z)-2-cyano-2-(3-piperidin-1-yl-1H-quinoxalin-2-ylidene)acetate
CID 134103035
4-(2-fluorophenyl)-2-(4-methoxypiperidin-1-yl)benzonitrile
CID 171037846
[5-(2-fluorophenyl)-3-pyridinyl]-(3-piperidin-4-ylpiperidin-1-yl)methanone
CID 167945248
2-chloro-4-methoxybenzonitrile;N-cyclohexyl-4-fluoro-6-piperazin-1-ylpyridine-3-carboxamide
CID 142327358

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate?
The IUPAC name of cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate (CID 165001719) is cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate.
What is the SMILES notation for cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate?
The canonical SMILES for cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate is N#C/C(C(=O)OCC1CCCCC1)=C1/Cc2ccc(-c3ccccc3F)cc2N=C1N1CCNCC1.
What is the InChIKey of cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate?
The InChIKey is IIVCIFMECBNUFI-OCOZRVBESA-N. The full InChI is InChI=1S/C29H31FN4O2/c30-26-9-5-4-8-23(26)21-10-11-22-16-24(28(33-27(22)17-21)34-14-12-32-13-15-34)25(18-31)29(35)36-19-20-6-2-1-3-7-20/h4-5,8-11,17,20,32H,1-3,6-7,12-16,19H2/b25-24+.
What are the key properties of cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate?
cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate has a molecular weight of 486.59 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl (2E)-2-cyano-2-[7-(2-fluorophenyl)-2-piperazin-1-yl-4H-quinolin-3-ylidene]acetate is sourced from PubChem (CID 165001719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).