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

C26H18ClN7O2 — CID 137430396

IUPACbenzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCn1ccc(-c2nc(NC(=O)OCc3ccccc3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C26H18ClN7O2/c1-34-11-9-20(33-34)24-23(18-12-17-8-5-10-29-22(17)19(27)13-18)30-21(14-28)25(31-24)32-26(35)36-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3,(H,31,32,35)
InChIKeyYIAJRSIYQPQIIH-UHFFFAOYSA-N
MW495.93 g/mol
LogP5.37
Rot. Bonds5

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

benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (PubChem CID 137430396) has the molecular formula C26H18ClN7O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
PubChem CID137430396
Molecular FormulaC26H18ClN7O2
Molecular Weight495.93 g/mol
Exact Mass495.12
IUPAC Namebenzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCn1ccc(-c2nc(NC(=O)OCc3ccccc3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C26H18ClN7O2/c1-34-11-9-20(33-34)24-23(18-12-17-8-5-10-29-22(17)19(27)13-18)30-21(14-28)25(31-24)32-26(35)36-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3,(H,31,32,35)
InChIKeyYIAJRSIYQPQIIH-UHFFFAOYSA-N
XLogP5.37
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (CID 137430396) is benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is Cn1ccc(-c2nc(NC(=O)OCc3ccccc3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The InChIKey is YIAJRSIYQPQIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN7O2/c1-34-11-9-20(33-34)24-23(18-12-17-8-5-10-29-22(17)19(27)13-18)30-21(14-28)25(31-24)32-26(35)36-15-16-6-3-2-4-7-16/h2-13H,15H2,1H3,(H,31,32,35).
What are the key properties of benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate has a molecular weight of 495.93 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 137430396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).