methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate

C21H26N4O4 — CID 109073690

IUPACmethyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nc(C(=O)NCC(C)C)c2n1CCCC2
InChIInChI=1S/C21H26N4O4/c1-13(2)12-22-19(26)17-16-10-6-7-11-25(16)18(24-17)20(27)23-15-9-5-4-8-14(15)21(28)29-3/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyVZVJBVFLIJONCG-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate

methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate (PubChem CID 109073690) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate
PubChem CID109073690
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Namemethyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1nc(C(=O)NCC(C)C)c2n1CCCC2
InChIInChI=1S/C21H26N4O4/c1-13(2)12-22-19(26)17-16-10-6-7-11-25(16)18(24-17)20(27)23-15-9-5-4-8-14(15)21(28)29-3/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyVZVJBVFLIJONCG-UHFFFAOYSA-N
XLogP2.64
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-N-(3-chloro-2-methylphenyl)-3-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073796
3-N-(2-chlorophenyl)-1-N-propan-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109072504
3-N-(4-methylphenyl)-1-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073647
3-N-(5-chloro-2-methylphenyl)-1-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073674
3-N-[2-(2-methoxyphenyl)ethyl]-1-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073625
1-N-propan-2-yl-3-N-(2-propan-2-yloxyphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109072521
3-N-(3-methoxypropyl)-1-N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075303
1-N-(2-chlorophenyl)-3-N-(2-methoxyethyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075138
1-N-(3-methylbutyl)-3-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073760
3-N-[(4-methylphenyl)methyl]-1-N-(2-methylpropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109073607
1-N-(2-chlorophenyl)-3-N-(3-methoxypropyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109075308
1-N-(2-propan-2-ylphenyl)-3-N-propyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1,3-dicarboxamide
CID 109072340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate (CID 109073690) is methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1nc(C(=O)NCC(C)C)c2n1CCCC2.
What is the InChIKey of methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is VZVJBVFLIJONCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(2)12-22-19(26)17-16-10-6-7-11-25(16)18(24-17)20(27)23-15-9-5-4-8-14(15)21(28)29-3/h4-5,8-9,13H,6-7,10-12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate?
methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-methylpropylcarbamoyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109073690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).