(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C25H26ClN7O2 — CID 137430562

IUPAC(1-methylpiperidin-4-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)CC1
InChIInChI=1S/C25H26ClN7O2/c1-32-9-5-15(6-10-32)14-35-25(34)23-24(27)30-22(19-7-11-33(2)31-19)21(29-23)17-12-16-4-3-8-28-20(16)18(26)13-17/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H2,27,30)
InChIKeyJDSDXNDTPKONBT-UHFFFAOYSA-N
MW491.98 g/mol
LogP3.83
Rot. Bonds5

About (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137430562) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137430562
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name(1-methylpiperidin-4-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)CC1
InChIInChI=1S/C25H26ClN7O2/c1-32-9-5-15(6-10-32)14-35-25(34)23-24(27)30-22(19-7-11-33(2)31-19)21(29-23)17-12-16-4-3-8-28-20(16)18(26)13-17/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H2,27,30)
InChIKeyJDSDXNDTPKONBT-UHFFFAOYSA-N
XLogP3.83
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137430562) is (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for (1-methylpiperidin-4-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)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is JDSDXNDTPKONBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-32-9-5-15(6-10-32)14-35-25(34)23-24(27)30-22(19-7-11-33(2)31-19)21(29-23)17-12-16-4-3-8-28-20(16)18(26)13-17/h3-4,7-8,11-13,15H,5-6,9-10,14H2,1-2H3,(H2,27,30).
What are the key properties of (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
(1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 491.98 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137430562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).