3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C27H33ClN4O5 — CID 11635098

IUPAC3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccc(OCC(O)CNC2CCN(C(=O)COc3ccc(C4=NNC(=O)CC4)cc3Cl)CC2)cc1
InChIInChI=1S/C27H33ClN4O5/c1-18-2-5-22(6-3-18)36-16-21(33)15-29-20-10-12-32(13-11-20)27(35)17-37-25-8-4-19(14-23(25)28)24-7-9-26(34)31-30-24/h2-6,8,14,20-21,29,33H,7,9-13,15-17H2,1H3,(H,31,34)
InChIKeyHNHCFEKUPQQOTN-UHFFFAOYSA-N
MW529.04 g/mol
LogP2.66
Rot. Bonds10

About 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 11635098) has the molecular formula C27H33ClN4O5 and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID11635098
Molecular FormulaC27H33ClN4O5
Molecular Weight529.04 g/mol
Exact Mass528.21
IUPAC Name3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCc1ccc(OCC(O)CNC2CCN(C(=O)COc3ccc(C4=NNC(=O)CC4)cc3Cl)CC2)cc1
InChIInChI=1S/C27H33ClN4O5/c1-18-2-5-22(6-3-18)36-16-21(33)15-29-20-10-12-32(13-11-20)27(35)17-37-25-8-4-19(14-23(25)28)24-7-9-26(34)31-30-24/h2-6,8,14,20-21,29,33H,7,9-13,15-17H2,1H3,(H,31,34)
InChIKeyHNHCFEKUPQQOTN-UHFFFAOYSA-N
XLogP2.66
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 11635098) is 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is Cc1ccc(OCC(O)CNC2CCN(C(=O)COc3ccc(C4=NNC(=O)CC4)cc3Cl)CC2)cc1.
What is the InChIKey of 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is HNHCFEKUPQQOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O5/c1-18-2-5-22(6-3-18)36-16-21(33)15-29-20-10-12-32(13-11-20)27(35)17-37-25-8-4-19(14-23(25)28)24-7-9-26(34)31-30-24/h2-6,8,14,20-21,29,33H,7,9-13,15-17H2,1H3,(H,31,34).
What are the key properties of 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 529.04 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[2-[4-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 11635098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).