4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile

C17H23N3O2 — CID 47076345

IUPAC4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C(C)CC1(C)C
InChIInChI=1S/C17H23N3O2/c1-10-8-17(4,5)20(10)15(21)7-6-13-11(2)14(9-18)16(22)19-12(13)3/h10H,6-8H2,1-5H3,(H,19,22)
InChIKeySASATIREXPCPCK-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.20
Rot. Bonds3

About 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile

4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile (PubChem CID 47076345) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile
PubChem CID47076345
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C(C)CC1(C)C
InChIInChI=1S/C17H23N3O2/c1-10-8-17(4,5)20(10)15(21)7-6-13-11(2)14(9-18)16(22)19-12(13)3/h10H,6-8H2,1-5H3,(H,19,22)
InChIKeySASATIREXPCPCK-UHFFFAOYSA-N
XLogP2.20
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile (CID 47076345) is 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1C(C)CC1(C)C.
What is the InChIKey of 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile?
The InChIKey is SASATIREXPCPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-10-8-17(4,5)20(10)15(21)7-6-13-11(2)14(9-18)16(22)19-12(13)3/h10H,6-8H2,1-5H3,(H,19,22).
What are the key properties of 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile?
4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile has a molecular weight of 301.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-5-[3-oxo-3-(2,2,4-trimethylazetidin-1-yl)propyl]-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 47076345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).