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

C28H23ClN8O — CID 134371748

IUPAC4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine
SMILESCc1nc(-c2cc(N3CCOCC3)cc3c2nc(-c2cccnc2)n3-c2ccnc3c(Cl)cccc23)n[nH]1
InChIInChI=1S/C28H23ClN8O/c1-17-32-27(35-34-17)21-14-19(36-10-12-38-13-11-36)15-24-26(21)33-28(18-4-3-8-30-16-18)37(24)23-7-9-31-25-20(23)5-2-6-22(25)29/h2-9,14-16H,10-13H2,1H3,(H,32,34,35)
InChIKeyBNFPHXYKGFSMBG-UHFFFAOYSA-N
MW523.00 g/mol
LogP5.22
Rot. Bonds4

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

4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine (PubChem CID 134371748) has the molecular formula C28H23ClN8O and a molecular weight of 523.00 g/mol. Its IUPAC name is 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine
PubChem CID134371748
Molecular FormulaC28H23ClN8O
Molecular Weight523.00 g/mol
Exact Mass522.17
IUPAC Name4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine
SMILESCc1nc(-c2cc(N3CCOCC3)cc3c2nc(-c2cccnc2)n3-c2ccnc3c(Cl)cccc23)n[nH]1
InChIInChI=1S/C28H23ClN8O/c1-17-32-27(35-34-17)21-14-19(36-10-12-38-13-11-36)15-24-26(21)33-28(18-4-3-8-30-16-18)37(24)23-7-9-31-25-20(23)5-2-6-22(25)29/h2-9,14-16H,10-13H2,1H3,(H,32,34,35)
InChIKeyBNFPHXYKGFSMBG-UHFFFAOYSA-N
XLogP5.22
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.00
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine (CID 134371748) is 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine is Cc1nc(-c2cc(N3CCOCC3)cc3c2nc(-c2cccnc2)n3-c2ccnc3c(Cl)cccc23)n[nH]1.
What is the InChIKey of 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine?
The InChIKey is BNFPHXYKGFSMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN8O/c1-17-32-27(35-34-17)21-14-19(36-10-12-38-13-11-36)15-24-26(21)33-28(18-4-3-8-30-16-18)37(24)23-7-9-31-25-20(23)5-2-6-22(25)29/h2-9,14-16H,10-13H2,1H3,(H,32,34,35).
What are the key properties of 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine?
4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine has a molecular weight of 523.00 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloroquinolin-4-yl)-7-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridin-3-ylbenzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).