5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one

C25H22N4O4 — CID 25017885

IUPAC5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one
SMILESCOc1ccc2c(OCCn3cc(-c4ccc5[nH]c(=O)n(C)c5c4)ccc3=O)ccnc2c1
InChIInChI=1S/C25H22N4O4/c1-28-22-13-16(3-7-20(22)27-25(28)31)17-4-8-24(30)29(15-17)11-12-33-23-9-10-26-21-14-18(32-2)5-6-19(21)23/h3-10,13-15H,11-12H2,1-2H3,(H,27,31)
InChIKeyFZLSUKHJRXXCAI-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.33
Rot. Bonds6

About 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one

5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 25017885) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one
PubChem CID25017885
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one
SMILESCOc1ccc2c(OCCn3cc(-c4ccc5[nH]c(=O)n(C)c5c4)ccc3=O)ccnc2c1
InChIInChI=1S/C25H22N4O4/c1-28-22-13-16(3-7-20(22)27-25(28)31)17-4-8-24(30)29(15-17)11-12-33-23-9-10-26-21-14-18(32-2)5-6-19(21)23/h3-10,13-15H,11-12H2,1-2H3,(H,27,31)
InChIKeyFZLSUKHJRXXCAI-UHFFFAOYSA-N
XLogP3.33
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one (CID 25017885) is 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one is COc1ccc2c(OCCn3cc(-c4ccc5[nH]c(=O)n(C)c5c4)ccc3=O)ccnc2c1.
What is the InChIKey of 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is FZLSUKHJRXXCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-28-22-13-16(3-7-20(22)27-25(28)31)17-4-8-24(30)29(15-17)11-12-33-23-9-10-26-21-14-18(32-2)5-6-19(21)23/h3-10,13-15H,11-12H2,1-2H3,(H,27,31).
What are the key properties of 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one?
5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 442.48 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxo-3-pyridinyl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 25017885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).