[5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate

C17H21N5O4 — CID 155745643

IUPAC[5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(-c2ccc(OC3CC(C=O)C3)c(C)n2)nnn1C
InChIInChI=1S/C17H21N5O4/c1-10-15(26-12-6-11(7-12)8-23)5-4-13(19-10)16-14(22(3)21-20-16)9-25-17(24)18-2/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,18,24)
InChIKeyJFPNCHFJQWSHIR-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.40
Rot. Bonds6

About [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate

[5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate (PubChem CID 155745643) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate
PubChem CID155745643
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name[5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1c(-c2ccc(OC3CC(C=O)C3)c(C)n2)nnn1C
InChIInChI=1S/C17H21N5O4/c1-10-15(26-12-6-11(7-12)8-23)5-4-13(19-10)16-14(22(3)21-20-16)9-25-17(24)18-2/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,18,24)
InChIKeyJFPNCHFJQWSHIR-UHFFFAOYSA-N
XLogP1.40
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate?
The IUPAC name of [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate (CID 155745643) is [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate.
What is the SMILES notation for [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate?
The canonical SMILES for [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate is CNC(=O)OCc1c(-c2ccc(OC3CC(C=O)C3)c(C)n2)nnn1C.
What is the InChIKey of [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate?
The InChIKey is JFPNCHFJQWSHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-10-15(26-12-6-11(7-12)8-23)5-4-13(19-10)16-14(22(3)21-20-16)9-25-17(24)18-2/h4-5,8,11-12H,6-7,9H2,1-3H3,(H,18,24).
What are the key properties of [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate?
[5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate has a molecular weight of 359.39 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3-formylcyclobutyl)oxy-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-methylcarbamate is sourced from PubChem (CID 155745643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).