tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C63H74Cl2N8O12S2 — CID 159128131

About tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 159128131) has the molecular formula C63H74Cl2N8O12S2 and a molecular weight of 1270.37 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 159128131
• Molecular Formula: C63H74Cl2N8O12S2
• Molecular Weight: 1270.37 g/mol
• Exact Mass: 1268.42
• IUPAC Name: tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OC)ccc23)CN1)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C34H41ClN4O7S.C29H33ClN4O5S/c1-9-19-15-34(19,31(41)44-10-2)38-29(40)24-13-20(16-39(24)32(42)46-33(5,6)7)45-26-14-22(30-37-23(17-47-30)18(3)4)36-28-21(26)11-12-25(43-8)27(28)35;1-6-16-12-29(16,28(36)38-7-2)34-26(35)19-10-17(13-31-19)39-23-11-20(27-33-21(14-40-27)15(3)4)32-25-18(23)8-9-22(37-5)24(25)30/h9,11-12,14,17-20,24H,1,10,13,15-16H2,2-8H3,(H,38,40);6,8-9,11,14-17,19,31H,1,7,10,12-13H2,2-5H3,(H,34,35)/t19-,20-,24+,34-;16-,17-,19+,29-/m11/s1
• InChIKey: KGNNVHNMQAVJAK-RKYBPHHNSA-N
• XLogP: 11.40
• TPSA: 240.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1270.37
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 159128131) is tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OC)ccc23)CN1)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(Cl)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is KGNNVHNMQAVJAK-RKYBPHHNSA-N. The full InChI is InChI=1S/C34H41ClN4O7S.C29H33ClN4O5S/c1-9-19-15-34(19,31(41)44-10-2)38-29(40)24-13-20(16-39(24)32(42)46-33(5,6)7)45-26-14-22(30-37-23(17-47-30)18(3)4)36-28-21(26)11-12-25(43-8)27(28)35;1-6-16-12-29(16,28(36)38-7-2)34-26(35)19-10-17(13-31-19)39-23-11-20(27-33-21(14-40-27)15(3)4)32-25-18(23)8-9-22(37-5)24(25)30/h9,11-12,14,17-20,24H,1,10,13,15-16H2,2-8H3,(H,38,40);6,8-9,11,14-17,19,31H,1,7,10,12-13H2,2-5H3,(H,34,35)/t19-,20-,24+,34-;16-,17-,19+,29-/m11/s1.

What are the key properties of tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 1270.37 g/mol, XLogP of 11.40, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-[8-chloro-7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 159128131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).