2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid

C32H39N5O3 — CID 22989282

IUPAC2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid
SMILESCc1cc2nc(C(C)(C)C(=O)O)cn2nc1NCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H39N5O3/c1-23-21-28-34-27(32(2,3)31(38)39)22-37(28)35-30(23)33-17-10-18-36-19-15-26(16-20-36)40-29(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,21-22,26,29H,10,15-20H2,1-3H3,(H,33,35)(H,38,39)
InChIKeyHOMDYVATLROJIL-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.47
Rot. Bonds11

About 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid

2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid (PubChem CID 22989282) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid
PubChem CID22989282
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid
SMILESCc1cc2nc(C(C)(C)C(=O)O)cn2nc1NCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H39N5O3/c1-23-21-28-34-27(32(2,3)31(38)39)22-37(28)35-30(23)33-17-10-18-36-19-15-26(16-20-36)40-29(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,21-22,26,29H,10,15-20H2,1-3H3,(H,33,35)(H,38,39)
InChIKeyHOMDYVATLROJIL-UHFFFAOYSA-N
XLogP5.47
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid (CID 22989282) is 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid is Cc1cc2nc(C(C)(C)C(=O)O)cn2nc1NCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid?
The InChIKey is HOMDYVATLROJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-23-21-28-34-27(32(2,3)31(38)39)22-37(28)35-30(23)33-17-10-18-36-19-15-26(16-20-36)40-29(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,21-22,26,29H,10,15-20H2,1-3H3,(H,33,35)(H,38,39).
What are the key properties of 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid?
2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid has a molecular weight of 541.70 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(4-benzhydryloxypiperidin-1-yl)propylamino]-7-methylimidazo[1,2-b]pyridazin-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 22989282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).