4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide

C26H27N3O — CID 134277119

IUPAC4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1ccc(C#Cc2cncc3ccccc23)cc1
InChIInChI=1S/C26H27N3O/c30-26(28-15-6-18-29-16-4-1-5-17-29)22-12-9-21(10-13-22)11-14-24-20-27-19-23-7-2-3-8-25(23)24/h2-3,7-10,12-13,19-20H,1,4-6,15-18H2,(H,28,30)
InChIKeyZKYKBHUVDUFWAJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.24
Rot. Bonds5

About 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide

4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 134277119) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide
PubChem CID134277119
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1ccc(C#Cc2cncc3ccccc23)cc1
InChIInChI=1S/C26H27N3O/c30-26(28-15-6-18-29-16-4-1-5-17-29)22-12-9-21(10-13-22)11-14-24-20-27-19-23-7-2-3-8-25(23)24/h2-3,7-10,12-13,19-20H,1,4-6,15-18H2,(H,28,30)
InChIKeyZKYKBHUVDUFWAJ-UHFFFAOYSA-N
XLogP4.24
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-(3-piperidin-1-ylpropyl)benzamide
CID 11608750
5-hydroxy-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 55258279
4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 138724568
N-(3-aminopropyl)-4-[4-(3-piperidin-1-ylpropylamino)quinolin-2-yl]benzamide
CID 146475702
N-(3-piperidin-1-ylpropyl)-4-pyrrol-1-ylbenzamide
CID 11630984
4-chloro-N-(3-piperidin-1-ylpropyl)quinoline-2-carboxamide
CID 139188850
4-[8-methyl-4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 135371489
4-cyano-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224510
N-(4-piperidin-1-ylbutyl)-4-pyrrol-1-ylbenzamide
CID 110440991
N-(3-piperidin-1-ylpropyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 4077298
4-(diethylamino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 11638289
N-(3-pyrrolidin-1-ylpropyl)quinoline-2-carboxamide
CID 51110395

Frequently Asked Questions

What is the IUPAC name of 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide?
The IUPAC name of 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide (CID 134277119) is 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCCC1)c1ccc(C#Cc2cncc3ccccc23)cc1.
What is the InChIKey of 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide?
The InChIKey is ZKYKBHUVDUFWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c30-26(28-15-6-18-29-16-4-1-5-17-29)22-12-9-21(10-13-22)11-14-24-20-27-19-23-7-2-3-8-25(23)24/h2-3,7-10,12-13,19-20H,1,4-6,15-18H2,(H,28,30).
What are the key properties of 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide?
4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 397.52 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isoquinolin-4-ylethynyl)-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 134277119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).