N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide

C17H15ClN4O — CID 60505668

IUPACN-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCNc1cc2ccccc2c(Cl)n1)c1cccnc1
InChIInChI=1S/C17H15ClN4O/c18-16-14-6-2-1-4-12(14)10-15(22-16)20-8-9-21-17(23)13-5-3-7-19-11-13/h1-7,10-11H,8-9H2,(H,20,22)(H,21,23)
InChIKeyLWTHRNPLYVAXJK-UHFFFAOYSA-N
MW326.79 g/mol
LogP3.13
Rot. Bonds5

About N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide

N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide (PubChem CID 60505668) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide
PubChem CID60505668
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC NameN-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide
SMILESO=C(NCCNc1cc2ccccc2c(Cl)n1)c1cccnc1
InChIInChI=1S/C17H15ClN4O/c18-16-14-6-2-1-4-12(14)10-15(22-16)20-8-9-21-17(23)13-5-3-7-19-11-13/h1-7,10-11H,8-9H2,(H,20,22)(H,21,23)
InChIKeyLWTHRNPLYVAXJK-UHFFFAOYSA-N
XLogP3.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
CID 133383027
N-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethyl]pyridine-3-carboxamide
CID 39578256
N-[2-[[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 91771725
N-[2-[(4-aminobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 108924536
N-[2-[(6-pyrrol-1-ylpyridazin-3-yl)amino]ethyl]pyridine-3-carboxamide
CID 122307300
2-chloro-6-methyl-N-[6-(pyridine-3-carbonylamino)hexyl]pyridine-3-carboxamide
CID 139790049
N-[2-[(2-methylbenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 2985921
N-benzylpyridine-3-carboxamide chloride
CID 21204170
2-(methylamino)-N-[2-(pyridine-3-carbonylamino)ethyl]pyridine-4-carboxamide
CID 74240609

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide (CID 60505668) is N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide is O=C(NCCNc1cc2ccccc2c(Cl)n1)c1cccnc1.
What is the InChIKey of N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide?
The InChIKey is LWTHRNPLYVAXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-16-14-6-2-1-4-12(14)10-15(22-16)20-8-9-21-17(23)13-5-3-7-19-11-13/h1-7,10-11H,8-9H2,(H,20,22)(H,21,23).
What are the key properties of N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide?
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide has a molecular weight of 326.79 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 60505668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).