N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

C23H20N6O+2 — CID 58023300

IUPACN-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(Nc1ccc(-c2cnc[nH]2)cc1)c1[nH]c(Cc2ccc[nH+]c2)[n+]2ccccc12
InChIInChI=1S/C23H18N6O/c30-23(27-18-8-6-17(7-9-18)19-14-25-15-26-19)22-20-5-1-2-11-29(20)21(28-22)12-16-4-3-10-24-13-16/h1-11,13-15H,12H2,(H2,25,26,27,30)/p+2
InChIKeyRPZCSPFNWQNSBX-UHFFFAOYSA-P
MW396.45 g/mol
LogP2.80
Rot. Bonds5

About N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide

N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (PubChem CID 58023300) has the molecular formula C23H20N6O+2 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
PubChem CID58023300
Molecular FormulaC23H20N6O+2
Molecular Weight396.45 g/mol
Exact Mass396.17
IUPAC NameN-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
SMILESO=C(Nc1ccc(-c2cnc[nH]2)cc1)c1[nH]c(Cc2ccc[nH+]c2)[n+]2ccccc12
InChIInChI=1S/C23H18N6O/c30-23(27-18-8-6-17(7-9-18)19-14-25-15-26-19)22-20-5-1-2-11-29(20)21(28-22)12-16-4-3-10-24-13-16/h1-11,13-15H,12H2,(H2,25,26,27,30)/p+2
InChIKeyRPZCSPFNWQNSBX-UHFFFAOYSA-P
XLogP2.80
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(pyridin-1-ium-3-ylmethyl)-N-pyridin-3-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023981
N-pyridin-4-yl-3-(pyridin-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023273
3-(pyridin-3-ylmethyl)-N-quinolin-6-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide
CID 58023863
N-[4-(1H-imidazol-5-yl)phenyl]-2-iodobenzamide
CID 60666058
6-chloro-N-[4-(1H-imidazol-5-yl)phenyl]pyridine-2-carboxamide
CID 62232925
2-(3-chlorophenyl)-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 110668471
4-chloro-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 55206350
3-formyl-N-[4-(1H-imidazol-5-yl)phenyl]benzamide
CID 90105435
3-bromo-N-[4-(1H-imidazol-5-yl)phenyl]pyridine-2-carboxamide
CID 107518337
2,2,2-trifluoro-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
CID 62733559
4-[4-(1H-imidazol-5-yl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302307
2-amino-2-ethyl-N-[4-(1H-imidazol-5-yl)phenyl]butanamide
CID 79809348

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The IUPAC name of N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide (CID 58023300) is N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide.
What is the SMILES notation for N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The canonical SMILES for N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is O=C(Nc1ccc(-c2cnc[nH]2)cc1)c1[nH]c(Cc2ccc[nH+]c2)[n+]2ccccc12.
What is the InChIKey of N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
The InChIKey is RPZCSPFNWQNSBX-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H18N6O/c30-23(27-18-8-6-17(7-9-18)19-14-25-15-26-19)22-20-5-1-2-11-29(20)21(28-22)12-16-4-3-10-24-13-16/h1-11,13-15H,12H2,(H2,25,26,27,30)/p+2.
What are the key properties of N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide?
N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-5-yl)phenyl]-3-(pyridin-1-ium-3-ylmethyl)-2H-imidazo[1,5-a]pyridin-4-ium-1-carboxamide is sourced from PubChem (CID 58023300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).