3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide

C15H18N2O4 — CID 104764916

IUPAC3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide
SMILESCOC1(CNC(=O)c2ccncc2C#CCO)CCOC1
InChIInChI=1S/C15H18N2O4/c1-20-15(5-8-21-11-15)10-17-14(19)13-4-6-16-9-12(13)3-2-7-18/h4,6,9,18H,5,7-8,10-11H2,1H3,(H,17,19)
InChIKeyFXNUKVDEWYYYEY-UHFFFAOYSA-N
MW290.32 g/mol
LogP-0.04
Rot. Bonds4

About 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide

3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide (PubChem CID 104764916) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide
PubChem CID104764916
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide
SMILESCOC1(CNC(=O)c2ccncc2C#CCO)CCOC1
InChIInChI=1S/C15H18N2O4/c1-20-15(5-8-21-11-15)10-17-14(19)13-4-6-16-9-12(13)3-2-7-18/h4,6,9,18H,5,7-8,10-11H2,1H3,(H,17,19)
InChIKeyFXNUKVDEWYYYEY-UHFFFAOYSA-N
XLogP-0.04
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide (CID 104764916) is 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide is COC1(CNC(=O)c2ccncc2C#CCO)CCOC1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide?
The InChIKey is FXNUKVDEWYYYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-20-15(5-8-21-11-15)10-17-14(19)13-4-6-16-9-12(13)3-2-7-18/h4,6,9,18H,5,7-8,10-11H2,1H3,(H,17,19).
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide?
3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide has a molecular weight of 290.32 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-[(3-methoxyoxolan-3-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 104764916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).