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

C25H24ClN7O — CID 134371864

IUPAC4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
SMILESCCc1nc2c(-c3n[nH]c(C)n3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C25H24ClN7O/c1-3-22-29-24-18(25-28-15(2)30-31-25)13-16(32-9-11-34-12-10-32)14-21(24)33(22)20-7-8-27-23-17(20)5-4-6-19(23)26/h4-8,13-14H,3,9-12H2,1-2H3,(H,28,30,31)
InChIKeyKPEUKMZHWCCSBY-UHFFFAOYSA-N
MW473.97 g/mol
LogP4.72
Rot. Bonds4

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

4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371864) has the molecular formula C25H24ClN7O and a molecular weight of 473.97 g/mol. Its IUPAC name is 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
PubChem CID134371864
Molecular FormulaC25H24ClN7O
Molecular Weight473.97 g/mol
Exact Mass473.17
IUPAC Name4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine
SMILESCCc1nc2c(-c3n[nH]c(C)n3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cccc12
InChIInChI=1S/C25H24ClN7O/c1-3-22-29-24-18(25-28-15(2)30-31-25)13-16(32-9-11-34-12-10-32)14-21(24)33(22)20-7-8-27-23-17(20)5-4-6-19(23)26/h4-8,13-14H,3,9-12H2,1-2H3,(H,28,30,31)
InChIKeyKPEUKMZHWCCSBY-UHFFFAOYSA-N
XLogP4.72
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.97
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine (CID 134371864) is 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine is CCc1nc2c(-c3n[nH]c(C)n3)cc(N3CCOCC3)cc2n1-c1ccnc2c(Cl)cccc12.
What is the InChIKey of 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
The InChIKey is KPEUKMZHWCCSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O/c1-3-22-29-24-18(25-28-15(2)30-31-25)13-16(32-9-11-34-12-10-32)14-21(24)33(22)20-7-8-27-23-17(20)5-4-6-19(23)26/h4-8,13-14H,3,9-12H2,1-2H3,(H,28,30,31).
What are the key properties of 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine has a molecular weight of 473.97 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloroquinolin-4-yl)-2-ethyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).