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

C26H29BrN4O3 — CID 91759565

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C26H29BrN4O3/c1-19-13-20(16-30-11-9-29(2)10-12-30)3-6-24(19)25(32)17-31-8-7-23(14-26(31)33)34-18-22-5-4-21(27)15-28-22/h3-8,13-15H,9-12,16-18H2,1-2H3
InChIKeyIZWVFAAELZQFKW-UHFFFAOYSA-N
MW525.45 g/mol
LogP3.52
Rot. Bonds8

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

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 91759565) has the molecular formula C26H29BrN4O3 and a molecular weight of 525.45 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one
PubChem CID91759565
Molecular FormulaC26H29BrN4O3
Molecular Weight525.45 g/mol
Exact Mass524.14
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C26H29BrN4O3/c1-19-13-20(16-30-11-9-29(2)10-12-30)3-6-24(19)25(32)17-31-8-7-23(14-26(31)33)34-18-22-5-4-21(27)15-28-22/h3-8,13-15H,9-12,16-18H2,1-2H3
InChIKeyIZWVFAAELZQFKW-UHFFFAOYSA-N
XLogP3.52
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 53.52
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-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one (CID 91759565) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one is Cc1cc(CN2CCN(C)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is IZWVFAAELZQFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O3/c1-19-13-20(16-30-11-9-29(2)10-12-30)3-6-24(19)25(32)17-31-8-7-23(14-26(31)33)34-18-22-5-4-21(27)15-28-22/h3-8,13-15H,9-12,16-18H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 525.45 g/mol, XLogP of 3.52, 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-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 91759565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).