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

C24H20ClN7O3 — CID 137430375

IUPACoxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCn1ccc(-c2nc(NC(=O)OC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H20ClN7O3/c1-32-8-4-18(31-32)22-21(15-11-14-3-2-7-27-20(14)17(25)12-15)28-19(13-26)23(29-22)30-24(33)35-16-5-9-34-10-6-16/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,29,30,33)
InChIKeyVVMZGPTXHCMPAY-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.34
Rot. Bonds4

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

oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (PubChem CID 137430375) has the molecular formula C24H20ClN7O3 and a molecular weight of 489.92 g/mol. Its IUPAC name is oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nameoxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
PubChem CID137430375
Molecular FormulaC24H20ClN7O3
Molecular Weight489.92 g/mol
Exact Mass489.13
IUPAC Nameoxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate
SMILESCn1ccc(-c2nc(NC(=O)OC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H20ClN7O3/c1-32-8-4-18(31-32)22-21(15-11-14-3-2-7-27-20(14)17(25)12-15)28-19(13-26)23(29-22)30-24(33)35-16-5-9-34-10-6-16/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,29,30,33)
InChIKeyVVMZGPTXHCMPAY-UHFFFAOYSA-N
XLogP4.34
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The IUPAC name of oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate (CID 137430375) is oxan-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 oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The canonical SMILES for oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is Cn1ccc(-c2nc(NC(=O)OC3CCOCC3)c(C#N)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
The InChIKey is VVMZGPTXHCMPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O3/c1-32-8-4-18(31-32)22-21(15-11-14-3-2-7-27-20(14)17(25)12-15)28-19(13-26)23(29-22)30-24(33)35-16-5-9-34-10-6-16/h2-4,7-8,11-12,16H,5-6,9-10H2,1H3,(H,29,30,33).
What are the key properties of oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate?
oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate has a molecular weight of 489.92 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]carbamate is sourced from PubChem (CID 137430375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).