5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

C26H29BrN4O4 — CID 71730787

IUPAC5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C26H29BrN4O4/c1-18-10-19(14-30-9-3-2-4-22(30)16-32)5-8-24(18)25(33)15-31-26(34)11-23(13-29-31)35-17-21-7-6-20(27)12-28-21/h5-8,10-13,22,32H,2-4,9,14-17H2,1H3/t22-/m1/s1
InChIKeyPHXCTTREODBZTL-JOCHJYFZSA-N
MW541.45 g/mol
LogP3.52
Rot. Bonds9

About 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one

5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (PubChem CID 71730787) has the molecular formula C26H29BrN4O4 and a molecular weight of 541.45 g/mol. Its IUPAC name is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
PubChem CID71730787
Molecular FormulaC26H29BrN4O4
Molecular Weight541.45 g/mol
Exact Mass540.14
IUPAC Name5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
SMILESCc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C26H29BrN4O4/c1-18-10-19(14-30-9-3-2-4-22(30)16-32)5-8-24(18)25(33)15-31-26(34)11-23(13-29-31)35-17-21-7-6-20(27)12-28-21/h5-8,10-13,22,32H,2-4,9,14-17H2,1H3/t22-/m1/s1
InChIKeyPHXCTTREODBZTL-JOCHJYFZSA-N
XLogP3.52
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one with MolForge

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Related Compounds

2-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]-5-phenylmethoxypyridazin-3-one
CID 71730392
2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
CID 174573607
[1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]piperidin-2-yl]methanol
CID 106785288
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one
CID 68891231
[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol
CID 116634306
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol
CID 114338968
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
2-(2-bromoethyl)-1-[(3,4-dimethylphenyl)methyl]piperidine
CID 80670822
[1-[(4-phenylmethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 23961585
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
1-[2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71730920

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (CID 71730787) is 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is Cc1cc(CN2CCCC[C@@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is PHXCTTREODBZTL-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29BrN4O4/c1-18-10-19(14-30-9-3-2-4-22(30)16-32)5-8-24(18)25(33)15-31-26(34)11-23(13-29-31)35-17-21-7-6-20(27)12-28-21/h5-8,10-13,22,32H,2-4,9,14-17H2,1H3/t22-/m1/s1.
What are the key properties of 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one has a molecular weight of 541.45 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 71730787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).