methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate

C20H22N4O3 — CID 171678578

IUPACmethyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nccnc2-c2ccc3c(c2)C(=O)N(C)C3)CC1
InChIInChI=1S/C20H22N4O3/c1-23-12-15-4-3-14(11-16(15)19(23)25)17-18(22-8-7-21-17)24-9-5-13(6-10-24)20(26)27-2/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3
InChIKeyCLIOPPXOQKYMLW-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.12
Rot. Bonds3

About methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate

methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 171678578) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
PubChem CID171678578
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Namemethyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2nccnc2-c2ccc3c(c2)C(=O)N(C)C3)CC1
InChIInChI=1S/C20H22N4O3/c1-23-12-15-4-3-14(11-16(15)19(23)25)17-18(22-8-7-21-17)24-9-5-13(6-10-24)20(26)27-2/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3
InChIKeyCLIOPPXOQKYMLW-UHFFFAOYSA-N
XLogP2.12
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate (CID 171678578) is methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2nccnc2-c2ccc3c(c2)C(=O)N(C)C3)CC1.
What is the InChIKey of methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is CLIOPPXOQKYMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-23-12-15-4-3-14(11-16(15)19(23)25)17-18(22-8-7-21-17)24-9-5-13(6-10-24)20(26)27-2/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3.
What are the key properties of methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate?
methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(2-methyl-3-oxo-1H-isoindol-5-yl)pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 171678578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).