methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate

C22H25ClN4O4 — CID 92735015

IUPACmethyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCOC(=O)c1ncn2c1C(=O)N(Cc1cccc(Cl)c1)[C@](C)(C(=O)NC1CCCC1)C2
InChIInChI=1S/C22H25ClN4O4/c1-22(21(30)25-16-8-3-4-9-16)12-26-13-24-17(20(29)31-2)18(26)19(28)27(22)11-14-6-5-7-15(23)10-14/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H,25,30)/t22-/m0/s1
InChIKeySWWJYZFKRMQVKK-QFIPXVFZSA-N
MW444.92 g/mol
LogP2.80
Rot. Bonds5

About methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate

methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate (PubChem CID 92735015) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
PubChem CID92735015
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC Namemethyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
SMILESCOC(=O)c1ncn2c1C(=O)N(Cc1cccc(Cl)c1)[C@](C)(C(=O)NC1CCCC1)C2
InChIInChI=1S/C22H25ClN4O4/c1-22(21(30)25-16-8-3-4-9-16)12-26-13-24-17(20(29)31-2)18(26)19(28)27(22)11-14-6-5-7-15(23)10-14/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H,25,30)/t22-/m0/s1
InChIKeySWWJYZFKRMQVKK-QFIPXVFZSA-N
XLogP2.80
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-(cyclohexylcarbamoyl)-7-[(4-ethylphenyl)methyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 50758253
methyl (6S)-7-[(2-chlorophenyl)methyl]-6-(cycloheptylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92743064
methyl 6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-7-(2-phenylethyl)-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 50758291
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-fluorophenyl)methyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92742987
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 (6R)-6-(cyclopentylcarbamoyl)-7-[(2,4-dimethoxyphenyl)methyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92742993
methyl 6-(cyclohexylcarbamoyl)-7-(3-methoxypropyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 20916712
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-(cycloheptylcarbamoyl)-7-[2-(4-ethoxyphenyl)ethyl]-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 11656206
methyl (6R)-6-(benzylcarbamoyl)-6-methyl-7-[(4-methylphenyl)methyl]-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 92750266

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The IUPAC name of methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate (CID 92735015) is methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate.
What is the SMILES notation for methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The canonical SMILES for methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate is COC(=O)c1ncn2c1C(=O)N(Cc1cccc(Cl)c1)[C@](C)(C(=O)NC1CCCC1)C2.
What is the InChIKey of methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
The InChIKey is SWWJYZFKRMQVKK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-22(21(30)25-16-8-3-4-9-16)12-26-13-24-17(20(29)31-2)18(26)19(28)27(22)11-14-6-5-7-15(23)10-14/h5-7,10,13,16H,3-4,8-9,11-12H2,1-2H3,(H,25,30)/t22-/m0/s1.
What are the key properties of methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate?
methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate has a molecular weight of 444.92 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-7-[(3-chlorophenyl)methyl]-6-(cyclopentylcarbamoyl)-6-methyl-8-oxo-5H-imidazo[1,5-a]pyrazine-1-carboxylate is sourced from PubChem (CID 92735015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).