5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile

C17H20N2O4 — CID 170976304

IUPAC5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile
SMILESCC(C)(C#Cc1cc(C#N)c(OC2CC(O)C2)cn1)OCCO
InChIInChI=1S/C17H20N2O4/c1-17(2,22-6-5-20)4-3-13-7-12(10-18)16(11-19-13)23-15-8-14(21)9-15/h7,11,14-15,20-21H,5-6,8-9H2,1-2H3
InChIKeyWTXXIGYJIMQCDV-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.99
Rot. Bonds5

About 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile

5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile (PubChem CID 170976304) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile
PubChem CID170976304
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile
SMILESCC(C)(C#Cc1cc(C#N)c(OC2CC(O)C2)cn1)OCCO
InChIInChI=1S/C17H20N2O4/c1-17(2,22-6-5-20)4-3-13-7-12(10-18)16(11-19-13)23-15-8-14(21)9-15/h7,11,14-15,20-21H,5-6,8-9H2,1-2H3
InChIKeyWTXXIGYJIMQCDV-UHFFFAOYSA-N
XLogP0.99
TPSA95.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile?
The IUPAC name of 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile (CID 170976304) is 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile.
What is the SMILES notation for 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile?
The canonical SMILES for 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile is CC(C)(C#Cc1cc(C#N)c(OC2CC(O)C2)cn1)OCCO.
What is the InChIKey of 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile?
The InChIKey is WTXXIGYJIMQCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-17(2,22-6-5-20)4-3-13-7-12(10-18)16(11-19-13)23-15-8-14(21)9-15/h7,11,14-15,20-21H,5-6,8-9H2,1-2H3.
What are the key properties of 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile?
5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxycyclobutyl)oxy-2-[3-(2-hydroxyethoxy)-3-methylbut-1-ynyl]pyridine-4-carbonitrile is sourced from PubChem (CID 170976304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).