4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid

C28H23N5O3 — CID 91844700

IUPAC4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1
InChIInChI=1S/C28H23N5O3/c34-28(35)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)30-22)31-27-25(13-14-29-33(26)27)32-15-17-36-18-16-32/h1-14H,15-18H2,(H,34,35)/b12-11+
InChIKeyMJTJOIPBOVHNCN-VAWYXSNFSA-N
MW477.52 g/mol
LogP4.65
Rot. Bonds5

About 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid

4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid (PubChem CID 91844700) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
PubChem CID91844700
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC Name4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1
InChIInChI=1S/C28H23N5O3/c34-28(35)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)30-22)31-27-25(13-14-29-33(26)27)32-15-17-36-18-16-32/h1-14H,15-18H2,(H,34,35)/b12-11+
InChIKeyMJTJOIPBOVHNCN-VAWYXSNFSA-N
XLogP4.65
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[2-(1,3-benzothiazol-2-yl)ethenyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 154081968
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
tert-butyl 1-[8-morpholin-4-yl-2-(2-quinolin-2-ylethenyl)imidazo[1,2-b]pyridazin-3-yl]piperidine-4-carboxylate
CID 123620876
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-[3-(6-piperazin-1-yl-3-pyridinyl)-2-(quinolin-2-ylmethyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 155545902
2-[2-[2-(oxan-4-yl)pyrazol-3-yl]ethenyl]quinoline-6-carboxylic acid
CID 136555373
4-[3-(4-morpholin-4-ylquinolin-2-yl)prop-2-enoyl]benzamide
CID 69311793
2-amino-8-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 82555600
1-[4-(3-quinolin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxylic acid
CID 67013380
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29315574
4-[3-(6-morpholin-4-yl-2-pyridinyl)prop-2-enoyl]benzoic acid
CID 69311769

Frequently Asked Questions

What is the IUPAC name of 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The IUPAC name of 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid (CID 91844700) is 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The canonical SMILES for 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid is O=C(O)c1ccc(-c2c(/C=C/c3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cc1.
What is the InChIKey of 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The InChIKey is MJTJOIPBOVHNCN-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H23N5O3/c34-28(35)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)30-22)31-27-25(13-14-29-33(26)27)32-15-17-36-18-16-32/h1-14H,15-18H2,(H,34,35)/b12-11+.
What are the key properties of 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid has a molecular weight of 477.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 91844700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).