4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one

C25H26BrN3O4 — CID 91759564

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCOCC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C25H26BrN3O4/c1-18-12-19(15-28-8-10-32-11-9-28)2-5-23(18)24(30)16-29-7-6-22(13-25(29)31)33-17-21-4-3-20(26)14-27-21/h2-7,12-14H,8-11,15-17H2,1H3
InChIKeyVISHLLJNOKGYBF-UHFFFAOYSA-N
MW512.40 g/mol
LogP3.61
Rot. Bonds8

About 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 91759564) has the molecular formula C25H26BrN3O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one
PubChem CID91759564
Molecular FormulaC25H26BrN3O4
Molecular Weight512.40 g/mol
Exact Mass511.11
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCOCC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C25H26BrN3O4/c1-18-12-19(15-28-8-10-32-11-9-28)2-5-23(18)24(30)16-29-7-6-22(13-25(29)31)33-17-21-4-3-20(26)14-27-21/h2-7,12-14H,8-11,15-17H2,1H3
InChIKeyVISHLLJNOKGYBF-UHFFFAOYSA-N
XLogP3.61
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one (CID 91759564) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one is Cc1cc(CN2CCOCC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is VISHLLJNOKGYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4/c1-18-12-19(15-28-8-10-32-11-9-28)2-5-23(18)24(30)16-29-7-6-22(13-25(29)31)33-17-21-4-3-20(26)14-27-21/h2-7,12-14H,8-11,15-17H2,1H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 512.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 91759564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).