4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine

C26H22ClN9O — CID 134371845

IUPAC4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCn1cc(-c2nc3c(-c4ncn[nH]4)cc(N4CCOCC4)cc3n2-c2ccnc3c(Cl)cccc23)cn1
InChIInChI=1S/C26H22ClN9O/c1-34-14-16(13-31-34)26-32-24-19(25-29-15-30-33-25)11-17(35-7-9-37-10-8-35)12-22(24)36(26)21-5-6-28-23-18(21)3-2-4-20(23)27/h2-6,11-15H,7-10H2,1H3,(H,29,30,33)
InChIKeyXLTDCICPDCCXRZ-UHFFFAOYSA-N
MW511.98 g/mol
LogP4.25
Rot. Bonds4

About 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine

4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371845) has the molecular formula C26H22ClN9O and a molecular weight of 511.98 g/mol. Its IUPAC name is 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371845
Molecular FormulaC26H22ClN9O
Molecular Weight511.98 g/mol
Exact Mass511.16
IUPAC Name4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCn1cc(-c2nc3c(-c4ncn[nH]4)cc(N4CCOCC4)cc3n2-c2ccnc3c(Cl)cccc23)cn1
InChIInChI=1S/C26H22ClN9O/c1-34-14-16(13-31-34)26-32-24-19(25-29-15-30-33-25)11-17(35-7-9-37-10-8-35)12-22(24)36(26)21-5-6-28-23-18(21)3-2-4-20(23)27/h2-6,11-15H,7-10H2,1H3,(H,29,30,33)
InChIKeyXLTDCICPDCCXRZ-UHFFFAOYSA-N
XLogP4.25
TPSA102.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371845) is 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Cn1cc(-c2nc3c(-c4ncn[nH]4)cc(N4CCOCC4)cc3n2-c2ccnc3c(Cl)cccc23)cn1.
What is the InChIKey of 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is XLTDCICPDCCXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN9O/c1-34-14-16(13-31-34)26-32-24-19(25-29-15-30-33-25)11-17(35-7-9-37-10-8-35)12-22(24)36(26)21-5-6-28-23-18(21)3-2-4-20(23)27/h2-6,11-15H,7-10H2,1H3,(H,29,30,33).
What are the key properties of 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 511.98 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloroquinolin-4-yl)-2-(1-methylpyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).