methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C24H28N4O6 — CID 50758349

IUPACmethyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCOC(=O)c1ncn2c1C(=O)N(Cc1ccc3c(c1)OCO3)C(C)(C(=O)NC1CCCCC1)C2
InChIInChI=1S/C24H28N4O6/c1-24(23(31)26-16-6-4-3-5-7-16)12-27-13-25-19(22(30)32-2)20(27)21(29)28(24)11-15-8-9-17-18(10-15)34-14-33-17/h8-10,13,16H,3-7,11-12,14H2,1-2H3,(H,26,31)
InChIKeyQTDJMDMSPFPXEZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.26
Rot. Bonds5

About methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate

methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 50758349) has the molecular formula C24H28N4O6 and a molecular weight of 468.51 g/mol. Its IUPAC name is methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
PubChem CID50758349
Molecular FormulaC24H28N4O6
Molecular Weight468.51 g/mol
Exact Mass468.20
IUPAC Namemethyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCOC(=O)c1ncn2c1C(=O)N(Cc1ccc3c(c1)OCO3)C(C)(C(=O)NC1CCCCC1)C2
InChIInChI=1S/C24H28N4O6/c1-24(23(31)26-16-6-4-3-5-7-16)12-27-13-25-19(22(30)32-2)20(27)21(29)28(24)11-15-8-9-17-18(10-15)34-14-33-17/h8-10,13,16H,3-7,11-12,14H2,1-2H3,(H,26,31)
InChIKeyQTDJMDMSPFPXEZ-UHFFFAOYSA-N
XLogP2.26
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The IUPAC name of methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 50758349) is methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate.
What is the SMILES notation for methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The canonical SMILES for methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate is COC(=O)c1ncn2c1C(=O)N(Cc1ccc3c(c1)OCO3)C(C)(C(=O)NC1CCCCC1)C2.
What is the InChIKey of methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The InChIKey is QTDJMDMSPFPXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6/c1-24(23(31)26-16-6-4-3-5-7-16)12-27-13-25-19(22(30)32-2)20(27)21(29)28(24)11-15-8-9-17-18(10-15)34-14-33-17/h8-10,13,16H,3-7,11-12,14H2,1-2H3,(H,26,31).
What are the key properties of methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1,3-benzodioxol-5-ylmethyl)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 50758349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).