2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide

C21H20IN3O — CID 25413509

IUPAC2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccccc1I
InChIInChI=1S/C21H20IN3O/c22-18-7-3-2-6-16(18)21(26)24-19-8-9-20(25-12-4-1-5-13-25)15-10-11-23-14-17(15)19/h2-3,6-11,14H,1,4-5,12-13H2,(H,24,26)
InChIKeyVPYKAOGZUOUHQR-UHFFFAOYSA-N
MW457.32 g/mol
LogP5.08
Rot. Bonds3

About 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide

2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide (PubChem CID 25413509) has the molecular formula C21H20IN3O and a molecular weight of 457.32 g/mol. Its IUPAC name is 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide.

Molecular Properties

Compound Name2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
PubChem CID25413509
Molecular FormulaC21H20IN3O
Molecular Weight457.32 g/mol
Exact Mass457.07
IUPAC Name2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
SMILESO=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccccc1I
InChIInChI=1S/C21H20IN3O/c22-18-7-3-2-6-16(18)21(26)24-19-8-9-20(25-12-4-1-5-13-25)15-10-11-23-14-17(15)19/h2-3,6-11,14H,1,4-5,12-13H2,(H,24,26)
InChIKeyVPYKAOGZUOUHQR-UHFFFAOYSA-N
XLogP5.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-2-oxoethyl)sulfanyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 37314091
2-iodo-N-(2-piperidin-1-ylphenyl)benzamide
CID 1308785
N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-pyrrol-1-ylbenzamide
CID 166382537
3,3-dicyclopropyl-N-(5-piperidin-1-ylisoquinolin-8-yl)prop-2-enamide
CID 71889673
4-methyl-N-(5-piperidin-1-ylisoquinolin-8-yl)-1,3-thiazole-5-carboxamide
CID 55706633
4-methylsulfonyl-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide
CID 17472994
N-[5-(4-methylpiperazin-1-yl)isoquinolin-8-yl]-2-(triazol-1-yl)benzamide
CID 166382545
N-[4-oxo-4-[(5-piperidin-1-ylisoquinolin-8-yl)amino]butyl]benzamide
CID 39235528
2-(9-oxoacridin-10-yl)-N-(5-piperidin-1-ylisoquinolin-8-yl)acetamide
CID 55501395
N-(3-chloro-4-pyrrolidin-1-ylphenyl)-2-iodobenzamide
CID 1220386
(3S)-1-oxo-N-(5-piperidin-1-ylisoquinolin-8-yl)-3,4-dihydroisochromene-3-carboxamide
CID 25393800
2-iodo-N-(2-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 60788894

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The IUPAC name of 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide (CID 25413509) is 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide.
What is the SMILES notation for 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The canonical SMILES for 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide is O=C(Nc1ccc(N2CCCCC2)c2ccncc12)c1ccccc1I.
What is the InChIKey of 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
The InChIKey is VPYKAOGZUOUHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O/c22-18-7-3-2-6-16(18)21(26)24-19-8-9-20(25-12-4-1-5-13-25)15-10-11-23-14-17(15)19/h2-3,6-11,14H,1,4-5,12-13H2,(H,24,26).
What are the key properties of 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide?
2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide has a molecular weight of 457.32 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-(5-piperidin-1-ylisoquinolin-8-yl)benzamide is sourced from PubChem (CID 25413509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).