heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

C29H35N5O2 — CID 3821473

IUPACheptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H35N5O2/c1-2-3-4-5-11-20-36-29(35)24(21-30)27-28(32-26-15-10-9-14-25(26)31-27)34-18-16-33(17-19-34)22-23-12-7-6-8-13-23/h6-10,12-15,24H,2-5,11,16-20,22H2,1H3
InChIKeyWJDYQOAGXJLBOE-UHFFFAOYSA-N
MW485.63 g/mol
LogP5.07
Rot. Bonds11

About heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 3821473) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Nameheptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
PubChem CID3821473
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Nameheptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H35N5O2/c1-2-3-4-5-11-20-36-29(35)24(21-30)27-28(32-26-15-10-9-14-25(26)31-27)34-18-16-33(17-19-34)22-23-12-7-6-8-13-23/h6-10,12-15,24H,2-5,11,16-20,22H2,1H3
InChIKeyWJDYQOAGXJLBOE-UHFFFAOYSA-N
XLogP5.07
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
hexyl (2S)-2-cyano-2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894937
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 40818662
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(3-methoxypropyl)acetamide
CID 659633
hexyl (2S)-2-cyano-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoxalin-2-yl]acetate
CID 40894933
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-(2-methoxyethyl)acetamide
CID 3274979
pentyl (2R)-2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
CID 7463399
2-methylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 3792511
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
2-cyano-N-hexyl-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 2999890
2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4145652
cyclohexyl (2S)-2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 7182385

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (CID 3821473) is heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is CCCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is WJDYQOAGXJLBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-2-3-4-5-11-20-36-29(35)24(21-30)27-28(32-26-15-10-9-14-25(26)31-27)34-18-16-33(17-19-34)22-23-12-7-6-8-13-23/h6-10,12-15,24H,2-5,11,16-20,22H2,1H3.
What are the key properties of heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 485.63 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 3821473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).