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

C26H22ClN5O3 — CID 137431578

IUPAC(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)C1=O
InChIInChI=1S/C26H22ClN5O3/c1-32-11-9-17(25(32)33)14-35-26(34)23-24(28)31-21(15-6-3-2-4-7-15)22(30-23)18-12-16-8-5-10-29-20(16)19(27)13-18/h2-8,10,12-13,17H,9,11,14H2,1H3,(H2,28,31)
InChIKeyKPSSAXMKRHBMMK-UHFFFAOYSA-N
MW487.95 g/mol
LogP4.23
Rot. Bonds5

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

(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (PubChem CID 137431578) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
PubChem CID137431578
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC Name(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)C1=O
InChIInChI=1S/C26H22ClN5O3/c1-32-11-9-17(25(32)33)14-35-26(34)23-24(28)31-21(15-6-3-2-4-7-15)22(30-23)18-12-16-8-5-10-29-20(16)19(27)13-18/h2-8,10,12-13,17H,9,11,14H2,1H3,(H2,28,31)
InChIKeyKPSSAXMKRHBMMK-UHFFFAOYSA-N
XLogP4.23
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenylpyrazine-2-carboxylate?
The IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (CID 137431578) is (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.
What is the SMILES notation for (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The canonical SMILES for (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is CN1CCC(COC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)C1=O.
What is the InChIKey of (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The InChIKey is KPSSAXMKRHBMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-32-11-9-17(25(32)33)14-35-26(34)23-24(28)31-21(15-6-3-2-4-7-15)22(30-23)18-12-16-8-5-10-29-20(16)19(27)13-18/h2-8,10,12-13,17H,9,11,14H2,1H3,(H2,28,31).
What are the key properties of (1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
(1-methyl-2-oxopyrrolidin-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate has a molecular weight of 487.95 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-phenylpyrazine-2-carboxylate is sourced from PubChem (CID 137431578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).