1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

C19H20ClN3O4 — CID 67130138

IUPAC1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCOc1cc(Cl)c(COC2CCCCO2)c(Cn2cccc(C#N)c2=O)n1
InChIInChI=1S/C19H20ClN3O4/c1-25-17-9-15(20)14(12-27-18-6-2-3-8-26-18)16(22-17)11-23-7-4-5-13(10-21)19(23)24/h4-5,7,9,18H,2-3,6,8,11-12H2,1H3
InChIKeyKWJPEACDJZURMD-UHFFFAOYSA-N
MW389.84 g/mol
LogP2.87
Rot. Bonds6

About 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile

1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (PubChem CID 67130138) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
PubChem CID67130138
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile
SMILESCOc1cc(Cl)c(COC2CCCCO2)c(Cn2cccc(C#N)c2=O)n1
InChIInChI=1S/C19H20ClN3O4/c1-25-17-9-15(20)14(12-27-18-6-2-3-8-26-18)16(22-17)11-23-7-4-5-13(10-21)19(23)24/h4-5,7,9,18H,2-3,6,8,11-12H2,1H3
InChIKeyKWJPEACDJZURMD-UHFFFAOYSA-N
XLogP2.87
TPSA86.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile (CID 67130138) is 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is COc1cc(Cl)c(COC2CCCCO2)c(Cn2cccc(C#N)c2=O)n1.
What is the InChIKey of 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is KWJPEACDJZURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-25-17-9-15(20)14(12-27-18-6-2-3-8-26-18)16(22-17)11-23-7-4-5-13(10-21)19(23)24/h4-5,7,9,18H,2-3,6,8,11-12H2,1H3.
What are the key properties of 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile?
1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 389.84 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-6-methoxy-3-(oxan-2-yloxymethyl)-2-pyridinyl]methyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 67130138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).