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

C25H23ClN8O2 — CID 137430385

IUPAC(1-methylpiperidin-4-yl) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCN1CCC(OC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)CC1
InChIInChI=1S/C25H23ClN8O2/c1-33-9-5-17(6-10-33)36-25(35)31-24-20(14-27)29-22(23(30-24)19-7-11-34(2)32-19)16-12-15-4-3-8-28-21(15)18(26)13-16/h3-4,7-8,11-13,17H,5-6,9-10H2,1-2H3,(H,30,31,35)
InChIKeyFAUZHGHCYZIIOM-UHFFFAOYSA-N
MW502.97 g/mol
LogP4.26
Rot. Bonds4

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

(1-methylpiperidin-4-yl) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (PubChem CID 137430385) has the molecular formula C25H23ClN8O2 and a molecular weight of 502.97 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 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) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
PubChem CID137430385
Molecular FormulaC25H23ClN8O2
Molecular Weight502.97 g/mol
Exact Mass502.16
IUPAC Name(1-methylpiperidin-4-yl) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCN1CCC(OC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)CC1
InChIInChI=1S/C25H23ClN8O2/c1-33-9-5-17(6-10-33)36-25(35)31-24-20(14-27)29-22(23(30-24)19-7-11-34(2)32-19)16-12-15-4-3-8-28-21(15)18(26)13-16/h3-4,7-8,11-13,17H,5-6,9-10H2,1-2H3,(H,30,31,35)
InChIKeyFAUZHGHCYZIIOM-UHFFFAOYSA-N
XLogP4.26
TPSA121.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.97
LogP ≤ 54.26
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) 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) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (CID 137430385) is (1-methylpiperidin-4-yl) 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) 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) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is CN1CCC(OC(=O)Nc2nc(-c3ccn(C)n3)c(-c3cc(Cl)c4ncccc4c3)nc2C#N)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The InChIKey is FAUZHGHCYZIIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O2/c1-33-9-5-17(6-10-33)36-25(35)31-24-20(14-27)29-22(23(30-24)19-7-11-34(2)32-19)16-12-15-4-3-8-28-21(15)18(26)13-16/h3-4,7-8,11-13,17H,5-6,9-10H2,1-2H3,(H,30,31,35).
What are the key properties of (1-methylpiperidin-4-yl) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
(1-methylpiperidin-4-yl) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate has a molecular weight of 502.97 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 137430385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).