1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate

C34H41ClN4O7S — CID 142784396

About 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate (PubChem CID 142784396) has the molecular formula C34H41ClN4O7S and a molecular weight of 685.24 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate
• PubChem CID: 142784396
• Molecular Formula: C34H41ClN4O7S
• Molecular Weight: 685.24 g/mol
• Exact Mass: 684.24
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate
• SMILES: C=CC1(C(=O)OCC)C(C(=O)NC2CC2)C(Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H41ClN4O7S/c1-9-34(31(41)44-10-2)26(29(40)36-19-11-12-19)25(16-39(34)32(42)46-33(5,6)7)45-24-15-21(30-38-22(17-47-30)18(3)4)37-28-20(24)13-14-23(43-8)27(28)35/h9,13-15,17-19,25-26H,1,10-12,16H2,2-8H3,(H,36,40)
• InChIKey: SZWUHEATJWENLU-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.24
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate (CID 142784396) is 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate is C=CC1(C(=O)OCC)C(C(=O)NC2CC2)C(Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate?

The InChIKey is SZWUHEATJWENLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O7S/c1-9-34(31(41)44-10-2)26(29(40)36-19-11-12-19)25(16-39(34)32(42)46-33(5,6)7)45-24-15-21(30-38-22(17-47-30)18(3)4)37-28-20(24)13-14-23(43-8)27(28)35/h9,13-15,17-19,25-26H,1,10-12,16H2,2-8H3,(H,36,40).

What are the key properties of 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 685.24 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl 4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-(cyclopropylcarbamoyl)-2-ethenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 142784396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).