4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid

C34H34Cl3N3O7 — CID 138584551

About 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid

4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid (PubChem CID 138584551) has the molecular formula C34H34Cl3N3O7 and a molecular weight of 703.02 g/mol. Its IUPAC name is 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid
• PubChem CID: 138584551
• Molecular Formula: C34H34Cl3N3O7
• Molecular Weight: 703.02 g/mol
• Exact Mass: 701.15
• IUPAC Name: 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC(CO)CCl)c2cc(OCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
• InChI: InChI=1S/C34H34Cl3N3O7/c35-13-21(16-41)46-28-12-27(32(42)43)39-26-4-3-20(11-22(26)28)44-18-33-5-8-34(9-6-33,10-7-33)45-17-23-30(40-47-31(23)19-1-2-19)29-24(36)14-38-15-25(29)37/h3-4,11-12,14-15,19,21,41H,1-2,5-10,13,16-18H2,(H,42,43)
• InChIKey: MMYAZTHOHJSTKC-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 137.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.02
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid?

The IUPAC name of 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid (CID 138584551) is 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid.

What is the SMILES notation for 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid?

The canonical SMILES for 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid is O=C(O)c1cc(OC(CO)CCl)c2cc(OCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.

What is the InChIKey of 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid?

The InChIKey is MMYAZTHOHJSTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl3N3O7/c35-13-21(16-41)46-28-12-27(32(42)43)39-26-4-3-20(11-22(26)28)44-18-33-5-8-34(9-6-33,10-7-33)45-17-23-30(40-47-31(23)19-1-2-19)29-24(36)14-38-15-25(29)37/h3-4,11-12,14-15,19,21,41H,1-2,5-10,13,16-18H2,(H,42,43).

What are the key properties of 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid?

4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid has a molecular weight of 703.02 g/mol, XLogP of 7.83, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-chloro-3-hydroxypropan-2-yl)oxy-6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]quinoline-2-carboxylic acid is sourced from PubChem (CID 138584551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).