6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C20H20N6O — CID 168856754

IUPAC6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES[2H]C([2H])(c1cnc2cc(C)c(=O)[nH]c2c1)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C20H20N6O/c1-14-8-17-18(24-20(14)27)9-16(12-22-17)13-25-4-6-26(7-5-25)19-3-2-15(10-21)11-23-19/h2-3,8-9,11-12H,4-7,13H2,1H3,(H,24,27)/i13D2
InChIKeyQYXFGOLYFDZGQA-KLTYLHELSA-N
MW362.43 g/mol
LogP1.82
Rot. Bonds3

About 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 168856754) has the molecular formula C20H20N6O and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID168856754
Molecular FormulaC20H20N6O
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILES[2H]C([2H])(c1cnc2cc(C)c(=O)[nH]c2c1)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C20H20N6O/c1-14-8-17-18(24-20(14)27)9-16(12-22-17)13-25-4-6-26(7-5-25)19-3-2-15(10-21)11-23-19/h2-3,8-9,11-12H,4-7,13H2,1H3,(H,24,27)/i13D2
InChIKeyQYXFGOLYFDZGQA-KLTYLHELSA-N
XLogP1.82
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 168856754) is 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is [2H]C([2H])(c1cnc2cc(C)c(=O)[nH]c2c1)N1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QYXFGOLYFDZGQA-KLTYLHELSA-N. The full InChI is InChI=1S/C20H20N6O/c1-14-8-17-18(24-20(14)27)9-16(12-22-17)13-25-4-6-26(7-5-25)19-3-2-15(10-21)11-23-19/h2-3,8-9,11-12H,4-7,13H2,1H3,(H,24,27)/i13D2.
What are the key properties of 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 362.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[dideuterio-(7-methyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 168856754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).