2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride

C30H35ClN6O2 — CID 23000305

IUPAC2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride
SMILESCC(C)(C#N)c1nnc2ccc(OCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn12.Cl
InChIInChI=1S/C30H34N6O2.ClH/c1-30(2,22-31)29-33-32-26-14-15-27(34-36(26)29)37-21-9-18-35-19-16-25(17-20-35)38-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24;/h3-8,10-15,25,28H,9,16-21H2,1-2H3;1H
InChIKeyLDMYSNTYPNKDNS-UHFFFAOYSA-N
MW547.10 g/mol
LogP5.39
Rot. Bonds10

About 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride

2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride (PubChem CID 23000305) has the molecular formula C30H35ClN6O2 and a molecular weight of 547.10 g/mol. Its IUPAC name is 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride.

Molecular Properties

Compound Name2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride
PubChem CID23000305
Molecular FormulaC30H35ClN6O2
Molecular Weight547.10 g/mol
Exact Mass546.25
IUPAC Name2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride
SMILESCC(C)(C#N)c1nnc2ccc(OCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn12.Cl
InChIInChI=1S/C30H34N6O2.ClH/c1-30(2,22-31)29-33-32-26-14-15-27(34-36(26)29)37-21-9-18-35-19-16-25(17-20-35)38-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24;/h3-8,10-15,25,28H,9,16-21H2,1-2H3;1H
InChIKeyLDMYSNTYPNKDNS-UHFFFAOYSA-N
XLogP5.39
TPSA88.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.10
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride?
The IUPAC name of 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride (CID 23000305) is 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride.
What is the SMILES notation for 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride?
The canonical SMILES for 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride is CC(C)(C#N)c1nnc2ccc(OCCCN3CCC(OC(c4ccccc4)c4ccccc4)CC3)nn12.Cl.
What is the InChIKey of 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride?
The InChIKey is LDMYSNTYPNKDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2.ClH/c1-30(2,22-31)29-33-32-26-14-15-27(34-36(26)29)37-21-9-18-35-19-16-25(17-20-35)38-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24;/h3-8,10-15,25,28H,9,16-21H2,1-2H3;1H.
What are the key properties of 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride?
2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride has a molecular weight of 547.10 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propoxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-2-methylpropanenitrile;hydrochloride is sourced from PubChem (CID 23000305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).