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

C25H23ClN6O — CID 134371883

IUPAC4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCc1cnc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)cccc23)[nH]1
InChIInChI=1S/C25H23ClN6O/c1-15-14-28-25(29-15)19-12-17(31-8-10-33-11-9-31)13-22-24(19)30-16(2)32(22)21-6-7-27-23-18(21)4-3-5-20(23)26/h3-7,12-14H,8-11H2,1-2H3,(H,28,29)
InChIKeyBVRIMIIYAZFZBK-UHFFFAOYSA-N
MW458.95 g/mol
LogP5.07
Rot. Bonds3

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

4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine (PubChem CID 134371883) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine
PubChem CID134371883
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC Name4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine
SMILESCc1cnc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)cccc23)[nH]1
InChIInChI=1S/C25H23ClN6O/c1-15-14-28-25(29-15)19-12-17(31-8-10-33-11-9-31)13-22-24(19)30-16(2)32(22)21-6-7-27-23-18(21)4-3-5-20(23)26/h3-7,12-14H,8-11H2,1-2H3,(H,28,29)
InChIKeyBVRIMIIYAZFZBK-UHFFFAOYSA-N
XLogP5.07
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine (CID 134371883) is 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine is Cc1cnc(-c2cc(N3CCOCC3)cc3c2nc(C)n3-c2ccnc3c(Cl)cccc23)[nH]1.
What is the InChIKey of 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine?
The InChIKey is BVRIMIIYAZFZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-15-14-28-25(29-15)19-12-17(31-8-10-33-11-9-31)13-22-24(19)30-16(2)32(22)21-6-7-27-23-18(21)4-3-5-20(23)26/h3-7,12-14H,8-11H2,1-2H3,(H,28,29).
What are the key properties of 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine?
4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine has a molecular weight of 458.95 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-chloroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-imidazol-2-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 134371883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).