2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene

C25H30N4O2 — CID 145145726

IUPAC2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene
SMILESC=CC.Nc1nnc(-c2ccccc2O)cc1OC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C22H24N4O2.C3H6/c23-22-21(13-19(24-25-22)18-10-4-5-11-20(18)27)28-17-9-6-12-26(15-17)14-16-7-2-1-3-8-16;1-3-2/h1-5,7-8,10-11,13,17,27H,6,9,12,14-15H2,(H2,23,25);3H,1H2,2H3
InChIKeyWMRAPWWQUSDRDB-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.67
Rot. Bonds5

About 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene

2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene (PubChem CID 145145726) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene.

Molecular Properties

Compound Name2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene
PubChem CID145145726
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene
SMILESC=CC.Nc1nnc(-c2ccccc2O)cc1OC1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C22H24N4O2.C3H6/c23-22-21(13-19(24-25-22)18-10-4-5-11-20(18)27)28-17-9-6-12-26(15-17)14-16-7-2-1-3-8-16;1-3-2/h1-5,7-8,10-11,13,17,27H,6,9,12,14-15H2,(H2,23,25);3H,1H2,2H3
InChIKeyWMRAPWWQUSDRDB-UHFFFAOYSA-N
XLogP4.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 154573640
US10308614, Example 8
CID 137029438
4-[6-(2-Phenylmethoxyphenyl)pyridazin-3-yl]morpholine
CID 46226110
2-[6-amino-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
CID 162651704
US10308614, Example 173
CID 137029363
US10308614, Example 169
CID 137029378
US10308614, Example 177
CID 137029380
US10308614, Example 175
CID 137029382
US10308614, Example 179
CID 137029383
US10308614, Example 170
CID 137029385
US10308614, Example 165
CID 137029386
US10308614, Example 172
CID 137029393

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene?
The IUPAC name of 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene (CID 145145726) is 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene.
What is the SMILES notation for 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene?
The canonical SMILES for 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene is C=CC.Nc1nnc(-c2ccccc2O)cc1OC1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene?
The InChIKey is WMRAPWWQUSDRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C3H6/c23-22-21(13-19(24-25-22)18-10-4-5-11-20(18)27)28-17-9-6-12-26(15-17)14-16-7-2-1-3-8-16;1-3-2/h1-5,7-8,10-11,13,17,27H,6,9,12,14-15H2,(H2,23,25);3H,1H2,2H3.
What are the key properties of 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene?
2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene has a molecular weight of 418.54 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-(1-benzylpiperidin-3-yl)oxypyridazin-3-yl]phenol;prop-1-ene is sourced from PubChem (CID 145145726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).