4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one

C25H22ClN5O2 — CID 137430312

IUPAC4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
SMILESCN1CC(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1=O
InChIInChI=1S/C25H22ClN5O2/c1-31-13-15(10-20(31)32)14-33-25-24(27)29-22(16-6-3-2-4-7-16)23(30-25)18-11-17-8-5-9-28-21(17)19(26)12-18/h2-9,11-12,15H,10,13-14H2,1H3,(H2,27,29)
InChIKeyPOCJPNGFYPARFC-UHFFFAOYSA-N
MW459.94 g/mol
LogP4.45
Rot. Bonds5

About 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one

4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one (PubChem CID 137430312) has the molecular formula C25H22ClN5O2 and a molecular weight of 459.94 g/mol. Its IUPAC name is 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
PubChem CID137430312
Molecular FormulaC25H22ClN5O2
Molecular Weight459.94 g/mol
Exact Mass459.15
IUPAC Name4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
SMILESCN1CC(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1=O
InChIInChI=1S/C25H22ClN5O2/c1-31-13-15(10-20(31)32)14-33-25-24(27)29-22(16-6-3-2-4-7-16)23(30-25)18-11-17-8-5-9-28-21(17)19(26)12-18/h2-9,11-12,15H,10,13-14H2,1H3,(H2,27,29)
InChIKeyPOCJPNGFYPARFC-UHFFFAOYSA-N
XLogP4.45
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one (CID 137430312) is 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one is CN1CC(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)CC1=O.
What is the InChIKey of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The InChIKey is POCJPNGFYPARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2/c1-31-13-15(10-20(31)32)14-33-25-24(27)29-22(16-6-3-2-4-7-16)23(30-25)18-11-17-8-5-9-28-21(17)19(26)12-18/h2-9,11-12,15H,10,13-14H2,1H3,(H2,27,29).
What are the key properties of 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one?
4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one has a molecular weight of 459.94 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 137430312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).