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

C25H20ClN9O — CID 134371826

IUPAC4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESClc1cccc2c(-n3c(-c4ccn[nH]4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C25H20ClN9O/c26-18-3-1-2-16-20(5-6-27-22(16)18)35-21-13-15(34-8-10-36-11-9-34)12-17(24-28-14-30-33-24)23(21)31-25(35)19-4-7-29-32-19/h1-7,12-14H,8-11H2,(H,29,32)(H,28,30,33)
InChIKeyHBMLOCWTEJBFOD-UHFFFAOYSA-N
MW497.95 g/mol
LogP4.24
Rot. Bonds4

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

4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371826) has the molecular formula C25H20ClN9O and a molecular weight of 497.95 g/mol. Its IUPAC name is 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371826
Molecular FormulaC25H20ClN9O
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESClc1cccc2c(-n3c(-c4ccn[nH]4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C25H20ClN9O/c26-18-3-1-2-16-20(5-6-27-22(16)18)35-21-13-15(34-8-10-36-11-9-34)12-17(24-28-14-30-33-24)23(21)31-25(35)19-4-7-29-32-19/h1-7,12-14H,8-11H2,(H,29,32)(H,28,30,33)
InChIKeyHBMLOCWTEJBFOD-UHFFFAOYSA-N
XLogP4.24
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371826) is 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-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-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Clc1cccc2c(-n3c(-c4ccn[nH]4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12.
What is the InChIKey of 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is HBMLOCWTEJBFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN9O/c26-18-3-1-2-16-20(5-6-27-22(16)18)35-21-13-15(34-8-10-36-11-9-34)12-17(24-28-14-30-33-24)23(21)31-25(35)19-4-7-29-32-19/h1-7,12-14H,8-11H2,(H,29,32)(H,28,30,33).
What are the key properties of 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 497.95 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-5-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).