8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

C92H121BrCl2N14O21S — CID 161448277

About 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (PubChem CID 161448277) has the molecular formula C92H121BrCl2N14O21S and a molecular weight of 1941.93 g/mol. Its IUPAC name is 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
• PubChem CID: 161448277
• Molecular Formula: C92H121BrCl2N14O21S
• Molecular Weight: 1941.93 g/mol
• Exact Mass: 1938.71
• IUPAC Name: 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.COCCOc1ccc2c(=O)cc(-n3ccc(NC(C)C)n3)[nH]c2c1Cl
• InChI: InChI=1S/C43H58ClN7O9.C31H42BrN3O9S.C18H21ClN4O3/c1-9-26-21-43(26,40(54)57-8)48-38(52)30-19-28(22-50(30)39(53)37(42(4,5)6)47-41(55)60-27-17-24-16-25(24)18-27)59-32-20-34(51-13-12-33(49-51)45-23(2)3)46-36-29(32)10-11-31(35(36)44)58-15-14-56-7;1-6-19-15-31(19,28(38)42-5)34-26(36)24-14-22(44-45(40,41)23-9-7-20(32)8-10-23)16-35(24)27(37)25(30(2,3)4)33-29(39)43-21-12-17-11-18(17)13-21;1-11(2)20-15-6-7-23(22-15)16-10-13(24)12-4-5-14(26-9-8-25-3)17(19)18(12)21-16/h10-13,20,23-28,30,37H,9,14-19,21-22H2,1-8H3,(H,45,49)(H,47,55)(H,48,52);7-10,17-19,21-22,24-25H,6,11-16H2,1-5H3,(H,33,39)(H,34,36);4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,24)/t24-,25+,26-,27?,28-,30+,37-,43-;17-,18+,19-,21?,22+,24+,25-,31-;/m11./s1
• InChIKey: WAELPUYPZFGXTB-DKGKQDQQSA-N
• XLogP: 12.40
• TPSA: 423.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1941.93
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The IUPAC name of 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (CID 161448277) is 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

What is the SMILES notation for 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The canonical SMILES for 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(NC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)[C@@H](NC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)OC.COCCOc1ccc2c(=O)cc(-n3ccc(NC(C)C)n3)[nH]c2c1Cl.

What is the InChIKey of 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

The InChIKey is WAELPUYPZFGXTB-DKGKQDQQSA-N. The full InChI is InChI=1S/C43H58ClN7O9.C31H42BrN3O9S.C18H21ClN4O3/c1-9-26-21-43(26,40(54)57-8)48-38(52)30-19-28(22-50(30)39(53)37(42(4,5)6)47-41(55)60-27-17-24-16-25(24)18-27)59-32-20-34(51-13-12-33(49-51)45-23(2)3)46-36-29(32)10-11-31(35(36)44)58-15-14-56-7;1-6-19-15-31(19,28(38)42-5)34-26(36)24-14-22(44-45(40,41)23-9-7-20(32)8-10-23)16-35(24)27(37)25(30(2,3)4)33-29(39)43-21-12-17-11-18(17)13-21;1-11(2)20-15-6-7-23(22-15)16-10-13(24)12-4-5-14(26-9-8-25-3)17(19)18(12)21-16/h10-13,20,23-28,30,37H,9,14-19,21-22H2,1-8H3,(H,45,49)(H,47,55)(H,48,52);7-10,17-19,21-22,24-25H,6,11-16H2,1-5H3,(H,33,39)(H,34,36);4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,24)/t24-,25+,26-,27?,28-,30+,37-,43-;17-,18+,19-,21?,22+,24+,25-,31-;/m11./s1.

What are the key properties of 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?

8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 1941.93 g/mol, XLogP of 12.40, 33 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]-1H-quinolin-4-one;trans-methyl (1R,2R)-1-[[(2S,4S)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(4-bromophenyl)sulfonyloxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(propan-2-ylamino)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 161448277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).