4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one

C27H30BrN3O4 — CID 86695567

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C27H30BrN3O4/c1-19-12-20(15-30-10-3-2-4-23(30)17-32)5-8-25(19)26(33)16-31-11-9-24(13-27(31)34)35-18-22-7-6-21(28)14-29-22/h5-9,11-14,23,32H,2-4,10,15-18H2,1H3/t23-/m1/s1
InChIKeyRGDNWCIHGZTXBD-HSZRJFAPSA-N
MW540.46 g/mol
LogP4.12
Rot. Bonds9

About 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 86695567) has the molecular formula C27H30BrN3O4 and a molecular weight of 540.46 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
PubChem CID86695567
Molecular FormulaC27H30BrN3O4
Molecular Weight540.46 g/mol
Exact Mass539.14
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C27H30BrN3O4/c1-19-12-20(15-30-10-3-2-4-23(30)17-32)5-8-25(19)26(33)16-31-11-9-24(13-27(31)34)35-18-22-7-6-21(28)14-29-22/h5-9,11-14,23,32H,2-4,10,15-18H2,1H3/t23-/m1/s1
InChIKeyRGDNWCIHGZTXBD-HSZRJFAPSA-N
XLogP4.12
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
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-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one (CID 86695567) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one is Cc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is RGDNWCIHGZTXBD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30BrN3O4/c1-19-12-20(15-30-10-3-2-4-23(30)17-32)5-8-25(19)26(33)16-31-11-9-24(13-27(31)34)35-18-22-7-6-21(28)14-29-22/h5-9,11-14,23,32H,2-4,10,15-18H2,1H3/t23-/m1/s1.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 540.46 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 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-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 86695567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).