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

C57H72N6O8 — CID 159504654

IUPAC6-(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
SMILESO=C(O)C=CC(=O)O.OCCCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.c1ccc(C(OC2CCN(CCCCCCOc3ccc4ncnn4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H35N5O2.C24H33NO2.C4H4O4/c1(2-10-22-35-28-16-15-27-30-23-31-34(27)32-28)9-19-33-20-17-26(18-21-33)36-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25;26-20-10-2-1-9-17-25-18-15-23(16-19-25)27-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22;5-3(6)1-2-4(7)8/h3-8,11-16,23,26,29H,1-2,9-10,17-22H2;3-8,11-14,23-24,26H,1-2,9-10,15-20H2;1-2H,(H,5,6)(H,7,8)
InChIKeyLZVFDNJTSAATRH-UHFFFAOYSA-N
MW969.24 g/mol
LogP9.86
Rot. Bonds24

About 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

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 (PubChem CID 159504654) has the molecular formula C57H72N6O8 and a molecular weight of 969.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID159504654
Molecular FormulaC57H72N6O8
Molecular Weight969.24 g/mol
Exact Mass968.54
IUPAC Name6-(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
SMILESO=C(O)C=CC(=O)O.OCCCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.c1ccc(C(OC2CCN(CCCCCCOc3ccc4ncnn4n3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H35N5O2.C24H33NO2.C4H4O4/c1(2-10-22-35-28-16-15-27-30-23-31-34(27)32-28)9-19-33-20-17-26(18-21-33)36-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25;26-20-10-2-1-9-17-25-18-15-23(16-19-25)27-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22;5-3(6)1-2-4(7)8/h3-8,11-16,23,26,29H,1-2,9-10,17-22H2;3-8,11-14,23-24,26H,1-2,9-10,15-20H2;1-2H,(H,5,6)(H,7,8)
InChIKeyLZVFDNJTSAATRH-UHFFFAOYSA-N
XLogP9.86
TPSA172.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.24
LogP ≤ 59.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C=CC(=O)O.OCCCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.c1ccc(C(OC2CCN(CCCCCCOc3ccc4ncnn4n3)CC2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is LZVFDNJTSAATRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2.C24H33NO2.C4H4O4/c1(2-10-22-35-28-16-15-27-30-23-31-34(27)32-28)9-19-33-20-17-26(18-21-33)36-29(24-11-5-3-6-12-24)25-13-7-4-8-14-25;26-20-10-2-1-9-17-25-18-15-23(16-19-25)27-24(21-11-5-3-6-12-21)22-13-7-4-8-14-22;5-3(6)1-2-4(7)8/h3-8,11-16,23,26,29H,1-2,9-10,17-22H2;3-8,11-14,23-24,26H,1-2,9-10,15-20H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of 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?
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 has a molecular weight of 969.24 g/mol, XLogP of 9.86, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159504654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).