ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate

C32H30Cl2N4O5 — CID 134480462

About ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate

ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate (PubChem CID 134480462) has the molecular formula C32H30Cl2N4O5 and a molecular weight of 621.52 g/mol. Its IUPAC name is ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate
• PubChem CID: 134480462
• Molecular Formula: C32H30Cl2N4O5
• Molecular Weight: 621.52 g/mol
• Exact Mass: 620.16
• IUPAC Name: ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate
• SMILES: CCOC(=O)c1cnc2ccc(NC(=O)N3C4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC3C4)cc2c1
• InChI: InChI=1S/C32H30Cl2N4O5/c1-2-41-31(39)19-10-18-11-20(8-9-27(18)35-15-19)36-32(40)38-21-12-22(38)14-23(13-21)42-16-24-29(37-43-30(24)17-6-7-17)28-25(33)4-3-5-26(28)34/h3-5,8-11,15,17,21-23H,2,6-7,12-14,16H2,1H3,(H,36,40)
• InChIKey: KBUWCPYLQHLVFG-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.52
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate?

The IUPAC name of ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate (CID 134480462) is ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate.

What is the SMILES notation for ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate?

The canonical SMILES for ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(NC(=O)N3C4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC3C4)cc2c1.

What is the InChIKey of ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate?

The InChIKey is KBUWCPYLQHLVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O5/c1-2-41-31(39)19-10-18-11-20(8-9-27(18)35-15-19)36-32(40)38-21-12-22(38)14-23(13-21)42-16-24-29(37-43-30(24)17-6-7-17)28-25(33)4-3-5-26(28)34/h3-5,8-11,15,17,21-23H,2,6-7,12-14,16H2,1H3,(H,36,40).

What are the key properties of ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate?

ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate has a molecular weight of 621.52 g/mol, XLogP of 7.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-6-azabicyclo[3.1.1]heptane-6-carbonyl]amino]quinoline-3-carboxylate is sourced from PubChem (CID 134480462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).