3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one

C22H20N6O2 — CID 90644313

IUPAC3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one
SMILESCOc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccncc1
InChIInChI=1S/C22H20N6O2/c1-26-19-4-3-10-24-21(19)27(22(26)29)13-9-20-25-17-14-16(30-2)5-6-18(17)28(20)15-7-11-23-12-8-15/h3-8,10-12,14H,9,13H2,1-2H3
InChIKeyPHYXJHKCBIMCKJ-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.72
Rot. Bonds5

About 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one

3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 90644313) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one
PubChem CID90644313
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one
SMILESCOc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccncc1
InChIInChI=1S/C22H20N6O2/c1-26-19-4-3-10-24-21(19)27(22(26)29)13-9-20-25-17-14-16(30-2)5-6-18(17)28(20)15-7-11-23-12-8-15/h3-8,10-12,14H,9,13H2,1-2H3
InChIKeyPHYXJHKCBIMCKJ-UHFFFAOYSA-N
XLogP2.72
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one (CID 90644313) is 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one is COc1ccc2c(c1)nc(CCn1c(=O)n(C)c3cccnc31)n2-c1ccncc1.
What is the InChIKey of 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one?
The InChIKey is PHYXJHKCBIMCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-26-19-4-3-10-24-21(19)27(22(26)29)13-9-20-25-17-14-16(30-2)5-6-18(17)28(20)15-7-11-23-12-8-15/h3-8,10-12,14H,9,13H2,1-2H3.
What are the key properties of 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one?
3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 400.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methoxy-1-pyridin-4-ylbenzimidazol-2-yl)ethyl]-1-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 90644313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).