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

C26H29ClN4O4 — CID 71730659

IUPAC5-[(5-chloro-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(Cl)cn2)cc1=O
InChIInChI=1S/C26H29ClN4O4/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
InChIKeyYKMMCJUGWOEUBO-JOCHJYFZSA-N
MW497.00 g/mol
LogP3.41
Rot. Bonds9

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

5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (PubChem CID 71730659) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is 5-[(5-chloro-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-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one
PubChem CID71730659
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name5-[(5-chloro-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(Cl)cn2)cc1=O
InChIInChI=1S/C26H29ClN4O4/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
InChIKeyYKMMCJUGWOEUBO-JOCHJYFZSA-N
XLogP3.41
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-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-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one (CID 71730659) is 5-[(5-chloro-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-chloro-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-chloro-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(Cl)cn2)cc1=O.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
The InChIKey is YKMMCJUGWOEUBO-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H29ClN4O4/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-chloro-2-pyridinyl)methoxy]-2-[2-[4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylphenyl]-2-oxoethyl]pyridazin-3-one?
5-[(5-chloro-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 497.00 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-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 71730659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).