ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate

C30H33N5O4 — CID 118421869

About ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate

ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 118421869) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate
• PubChem CID: 118421869
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate
• SMILES: CCOC(=O)c1cn2nc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5C)noc3C3CC3)C4)ccc2n1
• InChI: InChI=1S/C30H33N5O4/c1-3-37-30(36)25-16-34-26(31-25)12-13-27(32-34)35-20-10-11-21(35)15-22(14-20)38-17-24-28(23-7-5-4-6-18(23)2)33-39-29(24)19-8-9-19/h4-7,12-13,16,19-22H,3,8-11,14-15,17H2,1-2H3/t20-,21?,22?/m0/s1
• InChIKey: TVPWHBMTJJWWKR-HWELCPFYSA-N
• XLogP: 5.46
• TPSA: 94.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate?

The IUPAC name of ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate (CID 118421869) is ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate.

What is the SMILES notation for ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate?

The canonical SMILES for ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate is CCOC(=O)c1cn2nc(N3C4CC[C@H]3CC(OCc3c(-c5ccccc5C)noc3C3CC3)C4)ccc2n1.

What is the InChIKey of ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate?

The InChIKey is TVPWHBMTJJWWKR-HWELCPFYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-3-37-30(36)25-16-34-26(31-25)12-13-27(32-34)35-20-10-11-21(35)15-22(14-20)38-17-24-28(23-7-5-4-6-18(23)2)33-39-29(24)19-8-9-19/h4-7,12-13,16,19-22H,3,8-11,14-15,17H2,1-2H3/t20-,21?,22?/m0/s1.

What are the key properties of ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate?

ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 527.63 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 118421869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).