methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate

C31H29Cl2N3O4 — CID 142312771

About methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate

methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate (PubChem CID 142312771) has the molecular formula C31H29Cl2N3O4 and a molecular weight of 578.50 g/mol. Its IUPAC name is methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate
• PubChem CID: 142312771
• Molecular Formula: C31H29Cl2N3O4
• Molecular Weight: 578.50 g/mol
• Exact Mass: 577.15
• IUPAC Name: methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate
• SMILES: COC(=O)c1ccc2nc(N3CC4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)ccc2c1
• InChI: InChI=1S/C31H29Cl2N3O4/c1-38-31(37)19-7-9-26-18(11-19)8-10-27(34-26)36-14-20-12-22(13-21(20)15-36)39-16-23-29(35-40-30(23)17-5-6-17)28-24(32)3-2-4-25(28)33/h2-4,7-11,17,20-22H,5-6,12-16H2,1H3
• InChIKey: ZNSSASRVCSZVDT-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.50
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate?

The IUPAC name of methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate (CID 142312771) is methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate.

What is the SMILES notation for methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate?

The canonical SMILES for methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate is COC(=O)c1ccc2nc(N3CC4CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)CC4C3)ccc2c1.

What is the InChIKey of methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate?

The InChIKey is ZNSSASRVCSZVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4/c1-38-31(37)19-7-9-26-18(11-19)8-10-27(34-26)36-14-20-12-22(13-21(20)15-36)39-16-23-29(35-40-30(23)17-5-6-17)28-24(32)3-2-4-25(28)33/h2-4,7-11,17,20-22H,5-6,12-16H2,1H3.

What are the key properties of methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate?

methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate has a molecular weight of 578.50 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]quinoline-6-carboxylate is sourced from PubChem (CID 142312771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).