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

C22H18ClN7O — CID 134371835

IUPAC4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESClc1cccc2c(-n3cnc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C22H18ClN7O/c23-17-3-1-2-15-18(4-5-24-20(15)17)30-13-26-21-16(22-25-12-27-28-22)10-14(11-19(21)30)29-6-8-31-9-7-29/h1-5,10-13H,6-9H2,(H,25,27,28)
InChIKeyGDZNVPWDBYHIJL-UHFFFAOYSA-N
MW431.89 g/mol
LogP3.85
Rot. Bonds3

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

4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371835) has the molecular formula C22H18ClN7O and a molecular weight of 431.89 g/mol. Its IUPAC name is 4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371835
Molecular FormulaC22H18ClN7O
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESClc1cccc2c(-n3cnc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C22H18ClN7O/c23-17-3-1-2-15-18(4-5-24-20(15)17)30-13-26-21-16(22-25-12-27-28-22)10-14(11-19(21)30)29-6-8-31-9-7-29/h1-5,10-13H,6-9H2,(H,25,27,28)
InChIKeyGDZNVPWDBYHIJL-UHFFFAOYSA-N
XLogP3.85
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 53.85
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)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371835) is 4-[3-(8-chloroquinolin-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)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Clc1cccc2c(-n3cnc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12.
What is the InChIKey of 4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is GDZNVPWDBYHIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O/c23-17-3-1-2-15-18(4-5-24-20(15)17)30-13-26-21-16(22-25-12-27-28-22)10-14(11-19(21)30)29-6-8-31-9-7-29/h1-5,10-13H,6-9H2,(H,25,27,28).
What are the key properties of 4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloroquinolin-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 431.89 g/mol, XLogP of 3.85, 3 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)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).