methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C23H36N4O5 — CID 46277653

IUPACmethyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCOC(=O)c1ncn2c1C(=O)N(CCCOC(C)C)C(C)(C(=O)NC1CCCCCC1)C2
InChIInChI=1S/C23H36N4O5/c1-16(2)32-13-9-12-27-20(28)19-18(21(29)31-4)24-15-26(19)14-23(27,3)22(30)25-17-10-7-5-6-8-11-17/h15-17H,5-14H2,1-4H3,(H,25,30)
InChIKeyLUCQOCXKORKOPV-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.54
Rot. Bonds8

About methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate

methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 46277653) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate
PubChem CID46277653
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Namemethyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCOC(=O)c1ncn2c1C(=O)N(CCCOC(C)C)C(C)(C(=O)NC1CCCCCC1)C2
InChIInChI=1S/C23H36N4O5/c1-16(2)32-13-9-12-27-20(28)19-18(21(29)31-4)24-15-26(19)14-23(27,3)22(30)25-17-10-7-5-6-8-11-17/h15-17H,5-14H2,1-4H3,(H,25,30)
InChIKeyLUCQOCXKORKOPV-UHFFFAOYSA-N
XLogP2.54
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The IUPAC name of methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 46277653) is methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate.
What is the SMILES notation for methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The canonical SMILES for methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate is COC(=O)c1ncn2c1C(=O)N(CCCOC(C)C)C(C)(C(=O)NC1CCCCCC1)C2.
What is the InChIKey of methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The InChIKey is LUCQOCXKORKOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-16(2)32-13-9-12-27-20(28)19-18(21(29)31-4)24-15-26(19)14-23(27,3)22(30)25-17-10-7-5-6-8-11-17/h15-17H,5-14H2,1-4H3,(H,25,30).
What are the key properties of methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-7-(3-propan-2-yloxypropyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 46277653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).