1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile

C20H22N4O4 — CID 90748380

IUPAC1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(C)c(CCCn2c(O)c(C)c(C)c(C#N)c2=O)c(C#N)c1=O
InChIInChI=1S/C20H22N4O4/c1-5-23-18(26)13(4)14(16(10-22)20(23)28)7-6-8-24-17(25)12(3)11(2)15(9-21)19(24)27/h25-26H,5-8H2,1-4H3
InChIKeyUNHCGGABTDTEJL-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.74
Rot. Bonds5

About 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile

1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 90748380) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID90748380
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCn1c(O)c(C)c(CCCn2c(O)c(C)c(C)c(C#N)c2=O)c(C#N)c1=O
InChIInChI=1S/C20H22N4O4/c1-5-23-18(26)13(4)14(16(10-22)20(23)28)7-6-8-24-17(25)12(3)11(2)15(9-21)19(24)27/h25-26H,5-8H2,1-4H3
InChIKeyUNHCGGABTDTEJL-UHFFFAOYSA-N
XLogP1.74
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile (CID 90748380) is 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile is CCn1c(O)c(C)c(CCCn2c(O)c(C)c(C)c(C#N)c2=O)c(C#N)c1=O.
What is the InChIKey of 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is UNHCGGABTDTEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-5-23-18(26)13(4)14(16(10-22)20(23)28)7-6-8-24-17(25)12(3)11(2)15(9-21)19(24)27/h25-26H,5-8H2,1-4H3.
What are the key properties of 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 382.42 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyano-1-ethyl-2-hydroxy-3-methyl-6-oxo-4-pyridinyl)propyl]-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 90748380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).