3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

C29H38N4O6 — CID 143237011

IUPAC3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOCCc1ccc(OCCCNC2CCN(C(=O)COc3ccc(C4=NNC(=O)CC4)cc3O)CC2)cc1
InChIInChI=1S/C29H38N4O6/c1-37-18-13-21-3-6-24(7-4-21)38-17-2-14-30-23-11-15-33(16-12-23)29(36)20-39-27-9-5-22(19-26(27)34)25-8-10-28(35)32-31-25/h3-7,9,19,23,30,34H,2,8,10-18,20H2,1H3,(H,32,35)
InChIKeyUVWMFNJCJXWUTL-UHFFFAOYSA-N
MW538.65 g/mol
LogP2.62
Rot. Bonds13

About 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 143237011) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID143237011
Molecular FormulaC29H38N4O6
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Name3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCOCCc1ccc(OCCCNC2CCN(C(=O)COc3ccc(C4=NNC(=O)CC4)cc3O)CC2)cc1
InChIInChI=1S/C29H38N4O6/c1-37-18-13-21-3-6-24(7-4-21)38-17-2-14-30-23-11-15-33(16-12-23)29(36)20-39-27-9-5-22(19-26(27)34)25-8-10-28(35)32-31-25/h3-7,9,19,23,30,34H,2,8,10-18,20H2,1H3,(H,32,35)
InChIKeyUVWMFNJCJXWUTL-UHFFFAOYSA-N
XLogP2.62
TPSA121.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 143275678
3-[3-chloro-4-[2-oxo-2-[4-[3-[2-(trifluoromethoxy)phenoxy]propylamino]piperidin-1-yl]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 143237003
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
3-[4-[2-[4-[[(2R)-4-(2-acetylphenyl)-2-hydroxybutyl]amino]piperidin-1-yl]-2-oxoethoxy]-3-chlorophenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 70325318
1-[4-[[(2S)-3-(3-bromophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-2-[2-chloro-4-(6-methylidene-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]ethanone
CID 59827303
2-methoxyethyl N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]carbamate
CID 12805018
methyl N-[1-[2-(4-propylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108565166
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556366
3-[3-chloro-4-[2-[[(2S)-2-hydroxypropyl]amino]ethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 11602285
2-(2,4-dimethylphenoxy)-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108551105
2-methoxy-1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]ethanone
CID 43747536
5-bromo-N-[1-[2-(4-propylphenoxy)acetyl]piperidin-4-yl]furan-2-carboxamide
CID 108551728

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 143237011) is 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is COCCc1ccc(OCCCNC2CCN(C(=O)COc3ccc(C4=NNC(=O)CC4)cc3O)CC2)cc1.
What is the InChIKey of 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is UVWMFNJCJXWUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-37-18-13-21-3-6-24(7-4-21)38-17-2-14-30-23-11-15-33(16-12-23)29(36)20-39-27-9-5-22(19-26(27)34)25-8-10-28(35)32-31-25/h3-7,9,19,23,30,34H,2,8,10-18,20H2,1H3,(H,32,35).
What are the key properties of 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 538.65 g/mol, XLogP of 2.62, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-4-[2-[4-[3-[4-(2-methoxyethyl)phenoxy]propylamino]piperidin-1-yl]-2-oxoethoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 143237011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).