methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C27H36N4O5 — CID 11656206

IUPACmethyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCCOc1ccc(CCN2C(=O)c3c(C(=O)OC)ncn3CC2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C27H36N4O5/c1-4-36-21-13-11-19(12-14-21)15-16-31-24(32)23-22(25(33)35-3)28-18-30(23)17-27(31,2)26(34)29-20-9-7-5-6-8-10-20/h11-14,18,20H,4-10,15-17H2,1-3H3,(H,29,34)
InChIKeyMDQFWGBHVAGSRP-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.36
Rot. Bonds8

About methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate

methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 11656206) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
PubChem CID11656206
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Namemethyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCCOc1ccc(CCN2C(=O)c3c(C(=O)OC)ncn3CC2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C27H36N4O5/c1-4-36-21-13-11-19(12-14-21)15-16-31-24(32)23-22(25(33)35-3)28-18-30(23)17-27(31,2)26(34)29-20-9-7-5-6-8-10-20/h11-14,18,20H,4-10,15-17H2,1-3H3,(H,29,34)
InChIKeyMDQFWGBHVAGSRP-UHFFFAOYSA-N
XLogP3.36
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (6R)-6-(cyclohexylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92743053
methyl 6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-7-(2-phenylethyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 50758291
methyl 6-(cyclohexylcarbamoyl)-7-[(4-ethylphenyl)methyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 50758253
methyl 6-(cyclohexylcarbamoyl)-7-(3-methoxypropyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 20916712
methyl 6-(cyclohexylcarbamoyl)-6-methyl-7-[(2-methylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 50758251
methyl (6R)-6-(cyclopentylcarbamoyl)-7-[(2,4-dimethoxyphenyl)methyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92742993
methyl (6S)-7-[(2-chlorophenyl)methyl]-6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92743064
methyl (6S)-6-(cyclopentylcarbamoyl)-7-(3-ethylphenyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92742976
methyl (6R)-6-(cyclohexylcarbamoyl)-6-methyl-8-oxo-7-(thiophen-2-ylmethyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92743039
methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92735015
methyl (6R)-6-(cyclopentylcarbamoyl)-7-[(2-fluorophenyl)methyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92742987
(3R)-N-cyclohexyl-2-[2-(4-ethoxyphenyl)ethyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92741067

Frequently Asked Questions

What is the IUPAC name of methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The IUPAC name of methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 11656206) is methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate.
What is the SMILES notation for methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The canonical SMILES for methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate is CCOc1ccc(CCN2C(=O)c3c(C(=O)OC)ncn3CC2(C)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The InChIKey is MDQFWGBHVAGSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-4-36-21-13-11-19(12-14-21)15-16-31-24(32)23-22(25(33)35-3)28-18-30(23)17-27(31,2)26(34)29-20-9-7-5-6-8-10-20/h11-14,18,20H,4-10,15-17H2,1-3H3,(H,29,34).
What are the key properties of methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 11656206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).