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

C27H30BrN3O4 — CID 71730130

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCC(CO)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C27H30BrN3O4/c1-19-12-21(15-30-9-6-20(17-32)7-10-30)2-5-25(19)26(33)16-31-11-8-24(13-27(31)34)35-18-23-4-3-22(28)14-29-23/h2-5,8,11-14,20,32H,6-7,9-10,15-18H2,1H3
InChIKeyOFAVGJVTEGOTPA-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.98
Rot. Bonds9

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

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 71730130) 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-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
PubChem CID71730130
Molecular FormulaC27H30BrN3O4
Molecular Weight540.46 g/mol
Exact Mass539.14
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN2CCC(CO)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C27H30BrN3O4/c1-19-12-21(15-30-9-6-20(17-32)7-10-30)2-5-25(19)26(33)16-31-11-8-24(13-27(31)34)35-18-23-4-3-22(28)14-29-23/h2-5,8,11-14,20,32H,6-7,9-10,15-18H2,1H3
InChIKeyOFAVGJVTEGOTPA-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
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-[[4-(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-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one (CID 71730130) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[4-(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-[[4-(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-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one is Cc1cc(CN2CCC(CO)CC2)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is OFAVGJVTEGOTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN3O4/c1-19-12-21(15-30-9-6-20(17-32)7-10-30)2-5-25(19)26(33)16-31-11-8-24(13-27(31)34)35-18-23-4-3-22(28)14-29-23/h2-5,8,11-14,20,32H,6-7,9-10,15-18H2,1H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 540.46 g/mol, XLogP of 3.98, 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-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 71730130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).