methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate

C18H24N2O4 — CID 71827184

IUPACmethyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate
SMILESCCCCc1nc(OCC(=O)OC)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C18H24N2O4/c1-5-6-7-15-14-10-24-18(2,3)8-12(14)13(9-19)17(20-15)23-11-16(21)22-4/h5-8,10-11H2,1-4H3
InChIKeyAXMUCGMGFPDASJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.70
Rot. Bonds6

About methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate

methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate (PubChem CID 71827184) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate
PubChem CID71827184
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namemethyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate
SMILESCCCCc1nc(OCC(=O)OC)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C18H24N2O4/c1-5-6-7-15-14-10-24-18(2,3)8-12(14)13(9-19)17(20-15)23-11-16(21)22-4/h5-8,10-11H2,1-4H3
InChIKeyAXMUCGMGFPDASJ-UHFFFAOYSA-N
XLogP2.70
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate?
The IUPAC name of methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate (CID 71827184) is methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate?
The canonical SMILES for methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate is CCCCc1nc(OCC(=O)OC)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate?
The InChIKey is AXMUCGMGFPDASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-5-6-7-15-14-10-24-18(2,3)8-12(14)13(9-19)17(20-15)23-11-16(21)22-4/h5-8,10-11H2,1-4H3.
What are the key properties of methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate?
methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate has a molecular weight of 332.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-butyl-5-cyano-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)oxy]acetate is sourced from PubChem (CID 71827184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).