benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate

C23H23N5O2 — CID 135348765

IUPACbenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate
SMILESCN1CCN(c2cc3ncccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H23N5O2/c1-27-10-12-28(13-11-27)21-14-20-19(8-5-9-25-20)26-22(21)18(15-24)23(29)30-16-17-6-3-2-4-7-17/h2-9,14,18H,10-13,16H2,1H3
InChIKeyKHOZASAFSBHCHK-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.73
Rot. Bonds5

About benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate

benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate (PubChem CID 135348765) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate
PubChem CID135348765
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Namebenzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate
SMILESCN1CCN(c2cc3ncccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H23N5O2/c1-27-10-12-28(13-11-27)21-14-20-19(8-5-9-25-20)26-22(21)18(15-24)23(29)30-16-17-6-3-2-4-7-17/h2-9,14,18H,10-13,16H2,1H3
InChIKeyKHOZASAFSBHCHK-UHFFFAOYSA-N
XLogP2.73
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)pyrazin-2-yl]acetate;ethane
CID 142447186
benzyl (2R)-2-cyano-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]acetate
CID 7461002
hexyl (2R)-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 2012274
cyclohexylmethyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate
CID 135348643
(2R)-N-benzyl-2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetamide
CID 7367750
pyridin-4-ylmethyl 2-cyano-2-(3-piperazin-1-ylquinoxalin-2-yl)acetate
CID 164711566
benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)-4-oxo-1H-quinolin-3-yl]acetate
CID 135348607
benzyl 2-cyano-2-[2-(4-methylpiperazin-1-yl)quinolin-3-yl]acetate;benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinolin-2-yl]acetate;2-(1-benzylimidazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile;2-(5-benzyl-1,3,4-oxadiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile;2-(5-methyl-1,3,4-oxadiazol-2-yl)-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetonitrile
CID 164982049
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate
CID 135348575
cyclohexyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]acetate;ethane
CID 142447194
heptyl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 3821473
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
CID 40818662

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate?
The IUPAC name of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate (CID 135348765) is benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate.
What is the SMILES notation for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate?
The canonical SMILES for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate is CN1CCN(c2cc3ncccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate?
The InChIKey is KHOZASAFSBHCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-27-10-12-28(13-11-27)21-14-20-19(8-5-9-25-20)26-22(21)18(15-24)23(29)30-16-17-6-3-2-4-7-17/h2-9,14,18H,10-13,16H2,1H3.
What are the key properties of benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate?
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate has a molecular weight of 401.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)-1,5-naphthyridin-2-yl]acetate is sourced from PubChem (CID 135348765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).