3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

C22H22N4O — CID 71767413

IUPAC3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCN(CC)C(=O)N1CCc2ncc(C#Cc3cccc(C#N)c3)cc2C1
InChIInChI=1S/C22H22N4O/c1-3-25(4-2)22(27)26-11-10-21-20(16-26)13-19(15-24-21)9-8-17-6-5-7-18(12-17)14-23/h5-7,12-13,15H,3-4,10-11,16H2,1-2H3
InChIKeyYYVCBPHQIJYBJZ-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.17
Rot. Bonds2

About 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide

3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (PubChem CID 71767413) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
PubChem CID71767413
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
SMILESCCN(CC)C(=O)N1CCc2ncc(C#Cc3cccc(C#N)c3)cc2C1
InChIInChI=1S/C22H22N4O/c1-3-25(4-2)22(27)26-11-10-21-20(16-26)13-19(15-24-21)9-8-17-6-5-7-18(12-17)14-23/h5-7,12-13,15H,3-4,10-11,16H2,1-2H3
InChIKeyYYVCBPHQIJYBJZ-UHFFFAOYSA-N
XLogP3.17
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The IUPAC name of 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide (CID 71767413) is 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide.
What is the SMILES notation for 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The canonical SMILES for 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is CCN(CC)C(=O)N1CCc2ncc(C#Cc3cccc(C#N)c3)cc2C1.
What is the InChIKey of 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
The InChIKey is YYVCBPHQIJYBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-3-25(4-2)22(27)26-11-10-21-20(16-26)13-19(15-24-21)9-8-17-6-5-7-18(12-17)14-23/h5-7,12-13,15H,3-4,10-11,16H2,1-2H3.
What are the key properties of 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide?
3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-cyanophenyl)ethynyl]-N,N-diethyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide is sourced from PubChem (CID 71767413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).