tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

C47H62ClN7O10S2 — CID 88934952

About tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 88934952) has the molecular formula C47H62ClN7O10S2 and a molecular weight of 984.64 g/mol. Its IUPAC name is tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 88934952
• Molecular Formula: C47H62ClN7O10S2
• Molecular Weight: 984.64 g/mol
• Exact Mass: 983.37
• IUPAC Name: tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-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(OCCN4CCOCC4)ccc23)[C@H]2CN(C(=O)OC(C)(C)C)[C@H]([C@@H](C)CC)C(=O)N21)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C47H62ClN7O10S2/c1-9-27(5)40-43(57)55-33(41(56)51-47(23-28(47)10-2)44(58)52-67(60,61)29-11-12-29)22-37(34(55)24-54(40)45(59)65-46(6,7)8)64-36-21-31(42-50-32(25-66-42)26(3)4)49-39-30(36)13-14-35(38(39)48)63-20-17-53-15-18-62-19-16-53/h10,13-14,21,25-29,33-34,37,40H,2,9,11-12,15-20,22-24H2,1,3-8H3,(H,51,56)(H,52,58)/t27-,28+,33-,34+,37+,40+,47+/m0/s1
• InChIKey: ZGDMPMPXLAJFOY-LEKTXWBRSA-N
• XLogP: 5.90
• TPSA: 198.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.64
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 88934952) is tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-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(OCCN4CCOCC4)ccc23)[C@H]2CN(C(=O)OC(C)(C)C)[C@H]([C@@H](C)CC)C(=O)N21)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

The InChIKey is ZGDMPMPXLAJFOY-LEKTXWBRSA-N. The full InChI is InChI=1S/C47H62ClN7O10S2/c1-9-27(5)40-43(57)55-33(41(56)51-47(23-28(47)10-2)44(58)52-67(60,61)29-11-12-29)22-37(34(55)24-54(40)45(59)65-46(6,7)8)64-36-21-31(42-50-32(25-66-42)26(3)4)49-39-30(36)13-14-35(38(39)48)63-20-17-53-15-18-62-19-16-53/h10,13-14,21,25-29,33-34,37,40H,2,9,11-12,15-20,22-24H2,1,3-8H3,(H,51,56)(H,52,58)/t27-,28+,33-,34+,37+,40+,47+/m0/s1.

What are the key properties of tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?

tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 984.64 g/mol, XLogP of 5.90, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,6S,8R,8aR)-3-[(2S)-butan-2-yl]-8-[8-chloro-7-(2-morpholin-4-ylethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-6-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 88934952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).