1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid

C30H33N5O7 — CID 23000317

IUPAC1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.OC(COc1ccc2nncn2n1)CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N5O3.C4H4O4/c32-22(18-33-25-12-11-24-28-27-19-31(24)29-25)17-30-15-13-23(14-16-30)34-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;5-3(6)1-2-4(7)8/h1-12,19,22-23,26,32H,13-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFNAOMNUQKAOIRZ-WLHGVMLRSA-N
MW575.62 g/mol
LogP2.85
Rot. Bonds11

About 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid

1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid (PubChem CID 23000317) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 g/mol. Its IUPAC name is 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid
PubChem CID23000317
Molecular FormulaC30H33N5O7
Molecular Weight575.62 g/mol
Exact Mass575.24
IUPAC Name1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.OC(COc1ccc2nncn2n1)CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H29N5O3.C4H4O4/c32-22(18-33-25-12-11-24-28-27-19-31(24)29-25)17-30-15-13-23(14-16-30)34-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;5-3(6)1-2-4(7)8/h1-12,19,22-23,26,32H,13-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFNAOMNUQKAOIRZ-WLHGVMLRSA-N
XLogP2.85
TPSA159.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.62
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-3-(4-benzhydryloxypiperidin-1-yl)propan-2-ol
CID 22989280
6-(4-benzhydryloxypiperidin-1-yl)hexan-1-ol;6-[6-(4-benzhydryloxypiperidin-1-yl)hexoxy]-[1,2,4]triazolo[1,5-b]pyridazine;but-2-enedioic acid
CID 159504654
6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid
CID 22989274
6-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine
CID 10928587
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
N-[4-[(4-benzhydryloxypiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 14500898
2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride
CID 23000305
(2R)-2-hydroxy-2-[1-[(2R)-2-hydroxy-3-phenoxypropyl]piperidin-4-yl]acetamide
CID 129490089
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;(E)-but-2-enedioic acid
CID 19874421
4-[bis(4-fluorophenyl)methoxy]-1-methylpiperidine;but-2-enedioic acid
CID 67831676
2-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]acetic acid
CID 19874276

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid?
The IUPAC name of 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid (CID 23000317) is 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.OC(COc1ccc2nncn2n1)CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid?
The InChIKey is FNAOMNUQKAOIRZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H29N5O3.C4H4O4/c32-22(18-33-25-12-11-24-28-27-19-31(24)29-25)17-30-15-13-23(14-16-30)34-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21;5-3(6)1-2-4(7)8/h1-12,19,22-23,26,32H,13-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid?
1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid has a molecular weight of 575.62 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydryloxypiperidin-1-yl)-3-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)propan-2-ol;(E)-but-2-enedioic acid is sourced from PubChem (CID 23000317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).