methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate

C21H26N4O4 — CID 109076739

IUPACmethyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
SMILESCCN(CC)C(=O)c1nc(C(=O)Nc2cccc(C(=O)OC)c2)c2n1CCCC2
InChIInChI=1S/C21H26N4O4/c1-4-24(5-2)20(27)18-23-17(16-11-6-7-12-25(16)18)19(26)22-15-10-8-9-14(13-15)21(28)29-3/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)
InChIKeyKAGLETNYFPZTNI-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.74
Rot. Bonds6

About methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate

methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate (PubChem CID 109076739) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
PubChem CID109076739
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Namemethyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
SMILESCCN(CC)C(=O)c1nc(C(=O)Nc2cccc(C(=O)OC)c2)c2n1CCCC2
InChIInChI=1S/C21H26N4O4/c1-4-24(5-2)20(27)18-23-17(16-11-6-7-12-25(16)18)19(26)22-15-10-8-9-14(13-15)21(28)29-3/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)
InChIKeyKAGLETNYFPZTNI-UHFFFAOYSA-N
XLogP2.74
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

3-N,3-N-diethyl-1-N-(3-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076694
1-N-(4-acetamidophenyl)-3-N,3-N-diethyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076737
3-N-(3-acetylphenyl)-1-N-(2-methoxyethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075047
1-N-(4-chloro-2-methylphenyl)-3-N,3-N-diethyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076723
1-N-(3-chloro-2-methylphenyl)-3-N,3-N-diethyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076721
3-N,3-N-diethyl-1-N-(2-fluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076716
N-(3-acetylphenyl)-3-(pyrrolidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 109074303
methyl 4-[[3-(propan-2-ylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
CID 109072689
1-N-benzyl-3-N,3-N-diethyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076179
1-N-(2,5-dimethylphenyl)-3-N,3-N-diethyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109076700
N-(3-acetylphenyl)-3-(piperidine-1-carbonyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxamide
CID 109074679
1-N-(3-acetamidophenyl)-3-N-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109072685

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate (CID 109076739) is methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate is CCN(CC)C(=O)c1nc(C(=O)Nc2cccc(C(=O)OC)c2)c2n1CCCC2.
What is the InChIKey of methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate?
The InChIKey is KAGLETNYFPZTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-24(5-2)20(27)18-23-17(16-11-6-7-12-25(16)18)19(26)22-15-10-8-9-14(13-15)21(28)29-3/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26).
What are the key properties of methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate?
methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(diethylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 109076739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).