N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride

C24H24ClN5O2 — CID 71313460

IUPACN-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride
SMILESCl.N#CC1(c2ccc(NC(=O)c3cccnc3NCc3cc[n+]([O-])cc3)cc2)CCCC1
InChIInChI=1S/C24H23N5O2.ClH/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)28-23(30)21-4-3-13-26-22(21)27-16-18-9-14-29(31)15-10-18;/h3-10,13-15H,1-2,11-12,16H2,(H,26,27)(H,28,30);1H
InChIKeyBEKJHBGMJHRUMU-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.34
Rot. Bonds6

About N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride

N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride (PubChem CID 71313460) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride
PubChem CID71313460
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC NameN-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride
SMILESCl.N#CC1(c2ccc(NC(=O)c3cccnc3NCc3cc[n+]([O-])cc3)cc2)CCCC1
InChIInChI=1S/C24H23N5O2.ClH/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)28-23(30)21-4-3-13-26-22(21)27-16-18-9-14-29(31)15-10-18;/h3-10,13-15H,1-2,11-12,16H2,(H,26,27)(H,28,30);1H
InChIKeyBEKJHBGMJHRUMU-UHFFFAOYSA-N
XLogP4.34
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide nitrate
CID 45138817
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CID 11268688
N-[4-(1-cyanocyclopentyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;naphthalene-2-sulfonic acid
CID 45137170
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CID 71748820
N-[4-[1-(hydroxymethyl)cyclobutyl]phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 11349748
N-[4-(1-cyanocyclopropyl)phenyl]-2-(pyridin-4-ylmethylamino)benzamide
CID 11326111
N-(4-cyclohexylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249467
N-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249375
N-[4-(1-cyanocyclopentyl)phenyl]benzamide
CID 766970
N-(4-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;hydrochloride
CID 22249212
N-(4-cyanophenyl)-2-(cyclohexylmethylamino)pyridine-3-carboxamide
CID 145152905
N-[4-(4-hydroxybutyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10270887

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride (CID 71313460) is N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride is Cl.N#CC1(c2ccc(NC(=O)c3cccnc3NCc3cc[n+]([O-])cc3)cc2)CCCC1.
What is the InChIKey of N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride?
The InChIKey is BEKJHBGMJHRUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2.ClH/c25-17-24(11-1-2-12-24)19-5-7-20(8-6-19)28-23(30)21-4-3-13-26-22(21)27-16-18-9-14-29(31)15-10-18;/h3-10,13-15H,1-2,11-12,16H2,(H,26,27)(H,28,30);1H.
What are the key properties of N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride?
N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride has a molecular weight of 449.94 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-cyanocyclopentyl)phenyl]-2-[(1-oxidopyridin-1-ium-4-yl)methylamino]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 71313460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).