N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride

C26H21ClN4O3 — CID 71657266

IUPACN-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride
SMILESCc1ncccc1C(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1.Cl
InChIInChI=1S/C26H20N4O3.ClH/c1-16-20(7-4-14-27-16)26(33)28-18-9-11-19(12-10-18)30-22-13-8-17-5-2-3-6-21(17)25(22)29-23(31)15-24(30)32;/h2-14H,15H2,1H3,(H,28,33)(H,29,31);1H
InChIKeyPAFPDUKPWJXEHE-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.22
Rot. Bonds3

About N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride

N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride (PubChem CID 71657266) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride
PubChem CID71657266
Molecular FormulaC26H21ClN4O3
Molecular Weight472.93 g/mol
Exact Mass472.13
IUPAC NameN-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride
SMILESCc1ncccc1C(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1.Cl
InChIInChI=1S/C26H20N4O3.ClH/c1-16-20(7-4-14-27-16)26(33)28-18-9-11-19(12-10-18)30-22-13-8-17-5-2-3-6-21(17)25(22)29-23(31)15-24(30)32;/h2-14H,15H2,1H3,(H,28,33)(H,29,31);1H
InChIKeyPAFPDUKPWJXEHE-UHFFFAOYSA-N
XLogP5.22
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[4-[1-[(6-methoxy-2-pyridinyl)methyl]imidazol-2-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
CID 121330664
1-(2-chlorophenyl)-N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]methanesulfinamide
CID 170448981
2-ethyl-N-[4-(2-oxo-1,3-dihydrobenzo[i][1,4]benzodiazepin-5-yl)phenyl]pyridine-3-carboxamide;dihydrochloride
CID 90466736
5-[4-[2-[1-[4-(trifluoromethyl)phenyl]ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 121330595
potassium;hydride;5-[3-(2H-tetrazol-5-yl)phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
CID 173380754
2-methyl-N-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 110862622
2-bromo-N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]benzamide
CID 141368478
N-[4-(cyanomethyl)phenyl]-2-methylpyridine-3-carboxamide
CID 78950821
2-methyl-N-[4-(sulfamoylmethyl)phenyl]pyridine-3-carboxamide
CID 78950943
N-[4-(2-oxopiperidin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7687294
N-[4-(1,2-dihydrobenzo[i][1,5]benzodiazepin-5-yl)phenyl]-2-hydroxy-6-methylbenzamide
CID 141368489
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 1048483

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride (CID 71657266) is N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride is Cc1ncccc1C(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1.Cl.
What is the InChIKey of N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride?
The InChIKey is PAFPDUKPWJXEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O3.ClH/c1-16-20(7-4-14-27-16)26(33)28-18-9-11-19(12-10-18)30-22-13-8-17-5-2-3-6-21(17)25(22)29-23(31)15-24(30)32;/h2-14H,15H2,1H3,(H,28,33)(H,29,31);1H.
What are the key properties of N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride?
N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride has a molecular weight of 472.93 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,4-dioxo-1H-benzo[g][1,5]benzodiazepin-5-yl)phenyl]-2-methylpyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 71657266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).