N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

C17H14N2O2 — CID 102821041

IUPACN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(Nc1cc(C#CCO)ccn1)C1Cc2ccccc21
InChIInChI=1S/C17H14N2O2/c20-9-3-4-12-7-8-18-16(10-12)19-17(21)15-11-13-5-1-2-6-14(13)15/h1-2,5-8,10,15,20H,9,11H2,(H,18,19,21)
InChIKeyGUXIWVSURUXBSX-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.70
Rot. Bonds2

About N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide

N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (PubChem CID 102821041) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
PubChem CID102821041
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
SMILESO=C(Nc1cc(C#CCO)ccn1)C1Cc2ccccc21
InChIInChI=1S/C17H14N2O2/c20-9-3-4-12-7-8-18-16(10-12)19-17(21)15-11-13-5-1-2-6-14(13)15/h1-2,5-8,10,15,20H,9,11H2,(H,18,19,21)
InChIKeyGUXIWVSURUXBSX-UHFFFAOYSA-N
XLogP1.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide (CID 102821041) is N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is O=C(Nc1cc(C#CCO)ccn1)C1Cc2ccccc21.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
The InChIKey is GUXIWVSURUXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-9-3-4-12-7-8-18-16(10-12)19-17(21)15-11-13-5-1-2-6-14(13)15/h1-2,5-8,10,15,20H,9,11H2,(H,18,19,21).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide?
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide is sourced from PubChem (CID 102821041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).