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

C24H26BrN3O3 — CID 71730264

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CNC(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C24H26BrN3O3/c1-16(2)26-12-18-4-7-22(17(3)10-18)23(29)14-28-9-8-21(11-24(28)30)31-15-20-6-5-19(25)13-27-20/h4-11,13,16,26H,12,14-15H2,1-3H3
InChIKeyNPHGKBSWDJAEPK-UHFFFAOYSA-N
MW484.39 g/mol
LogP4.27
Rot. Bonds9

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

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 71730264) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one
PubChem CID71730264
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CNC(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C24H26BrN3O3/c1-16(2)26-12-18-4-7-22(17(3)10-18)23(29)14-28-9-8-21(11-24(28)30)31-15-20-6-5-19(25)13-27-20/h4-11,13,16,26H,12,14-15H2,1-3H3
InChIKeyNPHGKBSWDJAEPK-UHFFFAOYSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one (CID 71730264) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one is Cc1cc(CNC(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is NPHGKBSWDJAEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-16(2)26-12-18-4-7-22(17(3)10-18)23(29)14-28-9-8-21(11-24(28)30)31-15-20-6-5-19(25)13-27-20/h4-11,13,16,26H,12,14-15H2,1-3H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 484.39 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 71730264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).