1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide

C21H22N4O4 — CID 109067236

IUPAC1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
SMILESCCCCNC(=O)c1nc(C(=O)Nc2ccc3c(c2)OCCO3)n2ccccc12
InChIInChI=1S/C21H22N4O4/c1-2-3-9-22-20(26)18-15-6-4-5-10-25(15)19(24-18)21(27)23-14-7-8-16-17(13-14)29-12-11-28-16/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyGPYKRHHKRCHZNH-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.89
Rot. Bonds6

About 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide

1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide (PubChem CID 109067236) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
PubChem CID109067236
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
SMILESCCCCNC(=O)c1nc(C(=O)Nc2ccc3c(c2)OCCO3)n2ccccc12
InChIInChI=1S/C21H22N4O4/c1-2-3-9-22-20(26)18-15-6-4-5-10-25(15)19(24-18)21(27)23-14-7-8-16-17(13-14)29-12-11-28-16/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyGPYKRHHKRCHZNH-UHFFFAOYSA-N
XLogP2.89
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-(1,3-benzodioxol-5-yl)-1-N-butylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109067235
1-N-butyl-3-N-(4-tert-butylphenyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109067203
3-N-(4-chlorophenyl)-1-N-pentylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109071385
3-N-(4-acetylphenyl)-1-N-pentylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109071397
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methylpropyl)imidazo[1,5-a]pyridine-1-carboxamide
CID 110426409
1-N-(3,4-dimethylphenyl)-3-N-propylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109066090
3-N-(4-chlorophenyl)-1-N-propylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109065952
1-N-[3-(dimethylamino)propyl]-3-N-(4-ethylphenyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109069806
1-N-[3-(dimethylamino)propyl]-3-N-(3-methylphenyl)imidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109069795
3-N-(2,6-dimethylphenyl)-1-N-pentylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109071372
3-N-(2-ethylphenyl)-1-N-pentylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109071374
1-N-(3-cyanophenyl)-3-N-pentylimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109071458

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide?
The IUPAC name of 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide (CID 109067236) is 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide.
What is the SMILES notation for 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide?
The canonical SMILES for 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide is CCCCNC(=O)c1nc(C(=O)Nc2ccc3c(c2)OCCO3)n2ccccc12.
What is the InChIKey of 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide?
The InChIKey is GPYKRHHKRCHZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-2-3-9-22-20(26)18-15-6-4-5-10-25(15)19(24-18)21(27)23-14-7-8-16-17(13-14)29-12-11-28-16/h4-8,10,13H,2-3,9,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide?
1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,5-a]pyridine-1,3-dicarboxamide is sourced from PubChem (CID 109067236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).