(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C24H22ClN7O3 — CID 137430551

IUPAC(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1=O
InChIInChI=1S/C24H22ClN7O3/c1-31-8-5-14(23(31)33)12-35-24(34)21-22(26)29-20(17-6-9-32(2)30-17)19(28-21)15-10-13-4-3-7-27-18(13)16(25)11-15/h3-4,6-7,9-11,14H,5,8,12H2,1-2H3,(H2,26,29)
InChIKeyMSHLLQCMSNKWQG-UHFFFAOYSA-N
MW491.94 g/mol
LogP2.96
Rot. Bonds5

About (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137430551) has the molecular formula C24H22ClN7O3 and a molecular weight of 491.94 g/mol. Its IUPAC name is (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137430551
Molecular FormulaC24H22ClN7O3
Molecular Weight491.94 g/mol
Exact Mass491.15
IUPAC Name(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1=O
InChIInChI=1S/C24H22ClN7O3/c1-31-8-5-14(23(31)33)12-35-24(34)21-22(26)29-20(17-6-9-32(2)30-17)19(28-21)15-10-13-4-3-7-27-18(13)16(25)11-15/h3-4,6-7,9-11,14H,5,8,12H2,1-2H3,(H2,26,29)
InChIKeyMSHLLQCMSNKWQG-UHFFFAOYSA-N
XLogP2.96
TPSA129.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.94
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137430551) is (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is CN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1=O.
What is the InChIKey of (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is MSHLLQCMSNKWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O3/c1-31-8-5-14(23(31)33)12-35-24(34)21-22(26)29-20(17-6-9-32(2)30-17)19(28-21)15-10-13-4-3-7-27-18(13)16(25)11-15/h3-4,6-7,9-11,14H,5,8,12H2,1-2H3,(H2,26,29).
What are the key properties of (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 491.94 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137430551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).