6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid

C34H41N5O6 — CID 22989274

IUPAC6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid
SMILESCC(C)(C)c1nc2ccc(OCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn2n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H37N5O2.C4H4O4/c1-30(2,3)29-31-26-15-16-27(32-35(26)33-29)36-22-10-19-34-20-17-25(18-21-34)37-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24;5-3(6)1-2-4(7)8/h4-9,11-16,25,28H,10,17-22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVNSBRJCRHWBTIA-WLHGVMLRSA-N
MW615.73 g/mol
LogP5.17
Rot. Bonds11

About 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid

6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid (PubChem CID 22989274) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid
PubChem CID22989274
Molecular FormulaC34H41N5O6
Molecular Weight615.73 g/mol
Exact Mass615.31
IUPAC Name6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid
SMILESCC(C)(C)c1nc2ccc(OCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn2n1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C30H37N5O2.C4H4O4/c1-30(2,3)29-31-26-15-16-27(32-35(26)33-29)36-22-10-19-34-20-17-25(18-21-34)37-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24;5-3(6)1-2-4(7)8/h4-9,11-16,25,28H,10,17-22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVNSBRJCRHWBTIA-WLHGVMLRSA-N
XLogP5.17
TPSA139.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.73
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(4-benzhydryloxypiperidin-1-yl)butoxy]-[1,2,4]triazolo[1,5-b]pyridazine
CID 10928587
but-2-enedioic acid;6-[4-[(4-tert-butylphenyl)-phenylmethoxy]piperidin-1-yl]hexanoic acid
CID 67903218
2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride
CID 23000305
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
but-2-enedioic acid;1-(4-tert-butylphenyl)-4-[4-[phenyl(thiophen-2-yl)methoxy]piperidin-1-yl]butan-1-one
CID 70440131
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
2-[2-[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]ethoxy]acetic acid
CID 19874364
ethyl 2-[[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-[1,2,4]triazolo[1,5-b]pyridazine-2-carbonyl]amino]acetate
CID 22989377
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine;2-methylpropanoic acid
CID 158283333
4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one;phosphoric acid
CID 67421040
3-(4-benzhydryloxypiperidin-1-yl)propan-1-amine
CID 10969393

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid?
The IUPAC name of 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) is 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid.
What is the SMILES notation for 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid?
The canonical SMILES for 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid is CC(C)(C)c1nc2ccc(OCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn2n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid?
The InChIKey is VNSBRJCRHWBTIA-WLHGVMLRSA-N. The full InChI is InChI=1S/C30H37N5O2.C4H4O4/c1-30(2,3)29-31-26-15-16-27(32-35(26)33-29)36-22-10-19-34-20-17-25(18-21-34)37-28(23-11-6-4-7-12-23)24-13-8-5-9-14-24;5-3(6)1-2-4(7)8/h4-9,11-16,25,28H,10,17-22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid?
6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid has a molecular weight of 615.73 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-2-tert-butyl-[1,2,4]triazolo[1,5-b]pyridazine;(E)-but-2-enedioic acid is sourced from PubChem (CID 22989274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).