lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide

C118H149LiN22O22S5 — CID 160590628

About lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide

lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide (PubChem CID 160590628) has the molecular formula C118H149LiN22O22S5 and a molecular weight of 2394.90 g/mol. Its IUPAC name is lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide.

Molecular Properties

• Compound Name: lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide
• PubChem CID: 160590628
• Molecular Formula: C118H149LiN22O22S5
• Molecular Weight: 2394.90 g/mol
• Exact Mass: 2393.00
• IUPAC Name: lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide
• SMILES: CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N[C@@H](CCOc1cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc13)C(=O)N2.COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1.COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-c3csc(NC(C)C)n3)nc2c1.[Li+].[OH-]
• InChI: InChI=1S/C36H47N7O7S2.C34H44N6O6S.C32H40N6O6S.C16H17N3O2S.Li.H2O/c1-22(2)37-33-39-29(21-51-33)28-19-30(25-12-11-24(49-5)18-27(25)38-28)50-17-13-26-31(44)41-36(32(45)42-52(47,48)35(3)14-15-35)20-23(36)10-8-6-7-9-16-43(4)34(46)40-26;1-6-45-31(42)34-19-22(34)11-9-7-8-10-15-40(4)33(43)38-25(30(41)39-34)14-16-46-29-18-27(28-20-47-32(37-28)35-21(2)3)36-26-17-23(44-5)12-13-24(26)29;1-19(2)33-30-35-26(18-45-30)25-16-27(22-11-10-21(43-4)15-24(22)34-25)44-14-12-23-28(39)37-32(29(40)41)17-20(32)9-7-5-6-8-13-38(3)31(42)36-23;1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13;;/h8,10-12,18-19,21-23,26H,6-7,9,13-17,20H2,1-5H3,(H,37,39)(H,40,46)(H,41,44)(H,42,45);9,11-13,17-18,20-22,25H,6-8,10,14-16,19H2,1-5H3,(H,35,37)(H,38,43)(H,39,41);7,9-11,15-16,18-20,23H,5-6,8,12-14,17H2,1-4H3,(H,33,35)(H,36,42)(H,37,39)(H,40,41);4-9H,1-3H3,(H,17,19)(H,18,20);;1H2/q;;;;+1;/p-1/b10-8-;11-9-;9-7-;;;/t23-,26+,36-;22-,25+,34-;20-,23+,32-;;;/m111.../s1
• InChIKey: RCYPPGYSFPCNRA-IWRKMNTASA-M
• XLogP: 14.70
• TPSA: 576.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 34
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2394.90
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide?

The IUPAC name of lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide (CID 160590628) is lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide.

What is the SMILES notation for lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide?

The canonical SMILES for lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)N[C@@H](CCOc1cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc13)C(=O)N2.COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1.COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)NS(=O)(=O)C4(C)CC4)NC3=O)cc(-c3csc(NC(C)C)n3)nc2c1.COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCC/C=C\[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-c3csc(NC(C)C)n3)nc2c1.[Li+].[OH-].

What is the InChIKey of lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide?

The InChIKey is RCYPPGYSFPCNRA-IWRKMNTASA-M. The full InChI is InChI=1S/C36H47N7O7S2.C34H44N6O6S.C32H40N6O6S.C16H17N3O2S.Li.H2O/c1-22(2)37-33-39-29(21-51-33)28-19-30(25-12-11-24(49-5)18-27(25)38-28)50-17-13-26-31(44)41-36(32(45)42-52(47,48)35(3)14-15-35)20-23(36)10-8-6-7-9-16-43(4)34(46)40-26;1-6-45-31(42)34-19-22(34)11-9-7-8-10-15-40(4)33(43)38-25(30(41)39-34)14-16-46-29-18-27(28-20-47-32(37-28)35-21(2)3)36-26-17-23(44-5)12-13-24(26)29;1-19(2)33-30-35-26(18-45-30)25-16-27(22-11-10-21(43-4)15-24(22)34-25)44-14-12-23-28(39)37-32(29(40)41)17-20(32)9-7-5-6-8-13-38(3)31(42)36-23;1-9(2)17-16-19-14(8-22-16)13-7-15(20)11-5-4-10(21-3)6-12(11)18-13;;/h8,10-12,18-19,21-23,26H,6-7,9,13-17,20H2,1-5H3,(H,37,39)(H,40,46)(H,41,44)(H,42,45);9,11-13,17-18,20-22,25H,6-8,10,14-16,19H2,1-5H3,(H,35,37)(H,38,43)(H,39,41);7,9-11,15-16,18-20,23H,5-6,8,12-14,17H2,1-4H3,(H,33,35)(H,36,42)(H,37,39)(H,40,41);4-9H,1-3H3,(H,17,19)(H,18,20);;1H2/q;;;;+1;/p-1/b10-8-;11-9-;9-7-;;;/t23-,26+,36-;22-,25+,34-;20-,23+,32-;;;/m111.../s1.

What are the key properties of lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide?

lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide has a molecular weight of 2394.90 g/mol, XLogP of 14.70, 34 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl (1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylate;7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid;(1R,4S,12Z,14S)-4-[2-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxyethyl]-7-methyl-N-(1-methylcyclopropyl)sulfonyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxamide;hydroxide is sourced from PubChem (CID 160590628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).