benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

C23H23ClN4O3 — CID 16662711

IUPACbenzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESCc1c(N2C[C@]3(C)CN(C(=O)OCc4ccccc4)CCN3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C23H23ClN4O3/c1-16-19(9-8-18(12-25)20(16)24)27-15-23(2)14-26(10-11-28(23)21(27)29)22(30)31-13-17-6-4-3-5-7-17/h3-9H,10-11,13-15H2,1-2H3/t23-/m0/s1
InChIKeyJRIHMLPECDFISO-QHCPKHFHSA-N
MW438.92 g/mol
LogP4.17
Rot. Bonds3

About benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 16662711) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namebenzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID16662711
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Namebenzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESCc1c(N2C[C@]3(C)CN(C(=O)OCc4ccccc4)CCN3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C23H23ClN4O3/c1-16-19(9-8-18(12-25)20(16)24)27-15-23(2)14-26(10-11-28(23)21(27)29)22(30)31-13-17-6-4-3-5-7-17/h3-9H,10-11,13-15H2,1-2H3/t23-/m0/s1
InChIKeyJRIHMLPECDFISO-QHCPKHFHSA-N
XLogP4.17
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98124909
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
benzyl aziridine-1-carboxylate;silane
CID 158496499
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202

Frequently Asked Questions

What is the IUPAC name of benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (CID 16662711) is benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is Cc1c(N2C[C@]3(C)CN(C(=O)OCc4ccccc4)CCN3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is JRIHMLPECDFISO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-16-19(9-8-18(12-25)20(16)24)27-15-23(2)14-26(10-11-28(23)21(27)29)22(30)31-13-17-6-4-3-5-7-17/h3-9H,10-11,13-15H2,1-2H3/t23-/m0/s1.
What are the key properties of benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 438.92 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8aR)-2-(3-chloro-4-cyano-2-methylphenyl)-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 16662711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).