(1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

C26H25ClN8O2 — CID 137430374

IUPAC(1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCN1CCC(COC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)CC1
InChIInChI=1S/C26H25ClN8O2/c1-34-9-5-16(6-10-34)15-37-26(36)32-25-21(14-28)30-23(24(31-25)20-7-11-35(2)33-20)18-12-17-4-3-8-29-22(17)19(27)13-18/h3-4,7-8,11-13,16H,5-6,9-10,15H2,1-2H3,(H,31,32,36)
InChIKeyYNTXULXWVJNOQM-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.51
Rot. Bonds5

About (1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate

(1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (PubChem CID 137430374) has the molecular formula C26H25ClN8O2 and a molecular weight of 516.99 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
PubChem CID137430374
Molecular FormulaC26H25ClN8O2
Molecular Weight516.99 g/mol
Exact Mass516.18
IUPAC Name(1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCN1CCC(COC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)CC1
InChIInChI=1S/C26H25ClN8O2/c1-34-9-5-16(6-10-34)15-37-26(36)32-25-21(14-28)30-23(24(31-25)20-7-11-35(2)33-20)18-12-17-4-3-8-29-22(17)19(27)13-18/h3-4,7-8,11-13,16H,5-6,9-10,15H2,1-2H3,(H,31,32,36)
InChIKeyYNTXULXWVJNOQM-UHFFFAOYSA-N
XLogP4.51
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.51
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 N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (CID 137430374) is (1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is CN1CCC(COC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The InChIKey is YNTXULXWVJNOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O2/c1-34-9-5-16(6-10-34)15-37-26(36)32-25-21(14-28)30-23(24(31-25)20-7-11-35(2)33-20)18-12-17-4-3-8-29-22(17)19(27)13-18/h3-4,7-8,11-13,16H,5-6,9-10,15H2,1-2H3,(H,31,32,36).
What are the key properties of (1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
(1-methylpiperidin-4-yl)methyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate has a molecular weight of 516.99 g/mol, XLogP of 4.51, 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 N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 137430374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).