(1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate

C26H22ClN5O3 — CID 137430549

IUPAC(1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCN1CCC(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1=O
InChIInChI=1S/C26H22ClN5O3/c1-32-11-9-18(14-20(32)33)35-26(34)24-25(28)31-22(15-6-3-2-4-7-15)23(30-24)17-12-16-8-5-10-29-21(16)19(27)13-17/h2-8,10,12-13,18H,9,11,14H2,1H3,(H2,28,31)
InChIKeyPTVMVELZSWMDGI-UHFFFAOYSA-N
MW487.95 g/mol
LogP4.37
Rot. Bonds4

About (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate

(1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (PubChem CID 137430549) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
PubChem CID137430549
Molecular FormulaC26H22ClN5O3
Molecular Weight487.95 g/mol
Exact Mass487.14
IUPAC Name(1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESCN1CCC(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1=O
InChIInChI=1S/C26H22ClN5O3/c1-32-11-9-18(14-20(32)33)35-26(34)24-25(28)31-22(15-6-3-2-4-7-15)23(30-24)17-12-16-8-5-10-29-21(16)19(27)13-17/h2-8,10,12-13,18H,9,11,14H2,1H3,(H2,28,31)
InChIKeyPTVMVELZSWMDGI-UHFFFAOYSA-N
XLogP4.37
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The IUPAC name of (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (CID 137430549) is (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.
What is the SMILES notation for (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The canonical SMILES for (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is CN1CCC(OC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1=O.
What is the InChIKey of (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The InChIKey is PTVMVELZSWMDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-32-11-9-18(14-20(32)33)35-26(34)24-25(28)31-22(15-6-3-2-4-7-15)23(30-24)17-12-16-8-5-10-29-21(16)19(27)13-17/h2-8,10,12-13,18H,9,11,14H2,1H3,(H2,28,31).
What are the key properties of (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
(1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate has a molecular weight of 487.95 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxopiperidin-4-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is sourced from PubChem (CID 137430549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).