tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate

C31H36N6O3 — CID 123620876

IUPACtert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2c(C=Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)CC1
InChIInChI=1S/C31H36N6O3/c1-31(2,3)40-30(38)23-13-16-36(17-14-23)29-26(11-10-24-9-8-22-6-4-5-7-25(22)33-24)34-28-27(12-15-32-37(28)29)35-18-20-39-21-19-35/h4-12,15,23H,13-14,16-21H2,1-3H3
InChIKeyWNESPJPKSXQCJS-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.84
Rot. Bonds5

About tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate

tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate (PubChem CID 123620876) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate
PubChem CID123620876
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Nametert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2c(C=Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)CC1
InChIInChI=1S/C31H36N6O3/c1-31(2,3)40-30(38)23-13-16-36(17-14-23)29-26(11-10-24-9-8-22-6-4-5-7-25(22)33-24)34-28-27(12-15-32-37(28)29)35-18-20-39-21-19-35/h4-12,15,23H,13-14,16-21H2,1-3H3
InChIKeyWNESPJPKSXQCJS-UHFFFAOYSA-N
XLogP4.84
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 91844700
2-[4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]-1H-1,2,4-triazol-5-one
CID 154081978
methyl 4-[8-morpholin-4-yl-2-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 123515518
4-[(E)-2-quinolin-2-ylethenyl]morpholine
CID 965013
4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 154081968
tert-butyl 1-pyridin-3-ylpiperidine-4-carboxylate
CID 21334263
tert-butyl 1-(4-hydroxyphenyl)piperidine-4-carboxylate
CID 69482474
4-(2-cyclopropyl-3-methylimidazo[1,2-b]pyridazin-8-yl)morpholine
CID 130392161
methyl 1-[3-(1-quinolin-2-ylpiperidin-4-yl)oxypyrazin-2-yl]piperidine-4-carboxylate
CID 58547953
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29315574
tert-butyl 4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58547533
tert-butyl 1-(7-bromo-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperidine-4-carboxylate
CID 177325352

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate (CID 123620876) is tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2c(C=Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)CC1.
What is the InChIKey of tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate?
The InChIKey is WNESPJPKSXQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-31(2,3)40-30(38)23-13-16-36(17-14-23)29-26(11-10-24-9-8-22-6-4-5-7-25(22)33-24)34-28-27(12-15-32-37(28)29)35-18-20-39-21-19-35/h4-12,15,23H,13-14,16-21H2,1-3H3.
What are the key properties of tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate?
tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 123620876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).