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

C25H20ClN9O — CID 134371855

IUPAC4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESClc1cccc2c(-n3c(-c4cn[nH]c4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C25H20ClN9O/c26-19-3-1-2-17-20(4-5-27-22(17)19)35-21-11-16(34-6-8-36-9-7-34)10-18(24-28-14-31-33-24)23(21)32-25(35)15-12-29-30-13-15/h1-5,10-14H,6-9H2,(H,29,30)(H,28,31,33)
InChIKeyQCYVYYFHGBJXIA-UHFFFAOYSA-N
MW497.95 g/mol
LogP4.24
Rot. Bonds4

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

4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371855) 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-4-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-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID134371855
Molecular FormulaC25H20ClN9O
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine
SMILESClc1cccc2c(-n3c(-c4cn[nH]c4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12
InChIInChI=1S/C25H20ClN9O/c26-19-3-1-2-17-20(4-5-27-22(17)19)35-21-11-16(34-6-8-36-9-7-34)10-18(24-28-14-31-33-24)23(21)32-25(35)15-12-29-30-13-15/h1-5,10-14H,6-9H2,(H,29,30)(H,28,31,33)
InChIKeyQCYVYYFHGBJXIA-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-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-(1H-pyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine (CID 134371855) is 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-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-(1H-pyrazol-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-(1H-pyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is Clc1cccc2c(-n3c(-c4cn[nH]c4)nc4c(-c5ncn[nH]5)cc(N5CCOCC5)cc43)ccnc12.
What is the InChIKey of 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is QCYVYYFHGBJXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN9O/c26-19-3-1-2-17-20(4-5-27-22(17)19)35-21-11-16(34-6-8-36-9-7-34)10-18(24-28-14-31-33-24)23(21)32-25(35)15-12-29-30-13-15/h1-5,10-14H,6-9H2,(H,29,30)(H,28,31,33).
What are the key properties of 4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloroquinolin-4-yl)-2-(1H-pyrazol-4-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-4-yl)-7-(1H-1,2,4-triazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).