N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide

C22H22N6O2 — CID 90261409

IUPACN-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide
SMILESN#CC1=CCNC(c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCNCC4)cc3)c2)=C1
InChIInChI=1S/C22H22N6O2/c23-13-15-5-6-25-19(11-15)17-12-20(22(30)26-14-17)27-21(29)16-1-3-18(4-2-16)28-9-7-24-8-10-28/h1-5,11-12,14,24-25H,6-10H2,(H,26,30)(H,27,29)
InChIKeyKJDYMVRDIZHGSB-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.43
Rot. Bonds4

About N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide

N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide (PubChem CID 90261409) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide
PubChem CID90261409
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide
SMILESN#CC1=CCNC(c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCNCC4)cc3)c2)=C1
InChIInChI=1S/C22H22N6O2/c23-13-15-5-6-25-19(11-15)17-12-20(22(30)26-14-17)27-21(29)16-1-3-18(4-2-16)28-9-7-24-8-10-28/h1-5,11-12,14,24-25H,6-10H2,(H,26,30)(H,27,29)
InChIKeyKJDYMVRDIZHGSB-UHFFFAOYSA-N
XLogP1.43
TPSA113.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide (CID 90261409) is N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide is N#CC1=CCNC(c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCNCC4)cc3)c2)=C1.
What is the InChIKey of N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide?
The InChIKey is KJDYMVRDIZHGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c23-13-15-5-6-25-19(11-15)17-12-20(22(30)26-14-17)27-21(29)16-1-3-18(4-2-16)28-9-7-24-8-10-28/h1-5,11-12,14,24-25H,6-10H2,(H,26,30)(H,27,29).
What are the key properties of N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide?
N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 402.46 g/mol, XLogP of 1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-cyano-1,2-dihydropyridin-6-yl)-2-oxo-1H-pyridin-3-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 90261409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).