lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide

C132H163BCl4ILiN12O20 — CID 158592716

About lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide

lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide (PubChem CID 158592716) has the molecular formula C132H163BCl4ILiN12O20 and a molecular weight of 2524.29 g/mol. Its IUPAC name is lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide
• PubChem CID: 158592716
• Molecular Formula: C132H163BCl4ILiN12O20
• Molecular Weight: 2524.29 g/mol
• Exact Mass: 2521.02
• IUPAC Name: lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide
• SMILES: CC(=O)C1CCc2c(C3=CCC(C(=O)OC(C)(C)C)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.CC(=O)C1CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.CC(C)(C)OC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)O)C3)CC1.CN1CC2(C1)CN(C(=O)C1CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3C1)C2.CN1CC2(CNC2)C1.[Li+].[OH-]
• InChI: InChI=1S/C31H35ClN4O4.C30H35ClN2O4.C29H33ClN2O5.C19H18ClIN2O2.C17H29BO4.C6H12N2.Li.H2O/c1-34-14-31(15-34)16-35(17-31)28(37)21-11-12-23-25(13-21)36(33-27(23)19-7-9-20(10-8-19)30(39)40)29(38)26-22(18-5-6-18)3-2-4-24(26)32;1-17(34)21-14-15-23-25(16-21)33(28(35)26-22(18-8-9-18)6-5-7-24(26)31)32-27(23)19-10-12-20(13-11-19)29(36)37-30(2,3)4;1-29(2,3)37-28(36)18-11-9-17(10-12-18)25-21-14-13-19(27(34)35)15-23(21)32(31-25)26(33)24-20(16-7-8-16)5-4-6-22(24)30;1-10(24)12-7-8-14-16(9-12)23(22-18(14)21)19(25)17-13(11-5-6-11)3-2-4-15(17)20;1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18;1-8-4-6(5-8)2-7-3-6;;/h2-4,7,18,20-21H,5-6,8-17H2,1H3,(H,39,40);5-7,10,18,20-21H,8-9,11-16H2,1-4H3;4-6,9,16,18-19H,7-8,10-15H2,1-3H3,(H,34,35);2-4,11-12H,5-9H2,1H3;10,12H,8-9,11H2,1-7H3;7H,2-5H2,1H3;;1H2/q;;;;;;+1;/p-1
• InChIKey: HUQICXOYGIDCER-UHFFFAOYSA-M
• XLogP: 20.82
• TPSA: 414.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2524.29
LogP ≤ 5	20.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide?

The IUPAC name of lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide (CID 158592716) is lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide.

What is the SMILES notation for lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide?

The canonical SMILES for lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide is CC(=O)C1CCc2c(C3=CCC(C(=O)OC(C)(C)C)CC3)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.CC(=O)C1CCc2c(I)nn(C(=O)c3c(Cl)cccc3C3CC3)c2C1.CC(C)(C)OC(=O)C1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)C1CC=C(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(C(=O)O)C3)CC1.CN1CC2(C1)CN(C(=O)C1CCc3c(C4=CCC(C(=O)O)CC4)nn(C(=O)c4c(Cl)cccc4C4CC4)c3C1)C2.CN1CC2(CNC2)C1.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide?

The InChIKey is HUQICXOYGIDCER-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35ClN4O4.C30H35ClN2O4.C29H33ClN2O5.C19H18ClIN2O2.C17H29BO4.C6H12N2.Li.H2O/c1-34-14-31(15-34)16-35(17-31)28(37)21-11-12-23-25(13-21)36(33-27(23)19-7-9-20(10-8-19)30(39)40)29(38)26-22(18-5-6-18)3-2-4-24(26)32;1-17(34)21-14-15-23-25(16-21)33(28(35)26-22(18-8-9-18)6-5-7-24(26)31)32-27(23)19-10-12-20(13-11-19)29(36)37-30(2,3)4;1-29(2,3)37-28(36)18-11-9-17(10-12-18)25-21-14-13-19(27(34)35)15-23(21)32(31-25)26(33)24-20(16-7-8-16)5-4-6-22(24)30;1-10(24)12-7-8-14-16(9-12)23(22-18(14)21)19(25)17-13(11-5-6-11)3-2-4-15(17)20;1-15(2,3)20-14(19)12-8-10-13(11-9-12)18-21-16(4,5)17(6,7)22-18;1-8-4-6(5-8)2-7-3-6;;/h2-4,7,18,20-21H,5-6,8-17H2,1H3,(H,39,40);5-7,10,18,20-21H,8-9,11-16H2,1-4H3;4-6,9,16,18-19H,7-8,10-15H2,1-3H3,(H,34,35);2-4,11-12H,5-9H2,1H3;10,12H,8-9,11H2,1-7H3;7H,2-5H2,1H3;;1H2/q;;;;;;+1;/p-1.

What are the key properties of lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide?

lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide has a molecular weight of 2524.29 g/mol, XLogP of 20.82, 20 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 4-[6-acetyl-1-(2-chloro-6-cyclopropylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;1-[1-(2-chloro-6-cyclopropylbenzoyl)-3-iodo-4,5,6,7-tetrahydroindazol-6-yl]ethanone;4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(6-methyl-2,6-diazaspiro[3.3]heptane-2-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid;1-(2-chloro-6-cyclopropylbenzoyl)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexen-1-yl]-4,5,6,7-tetrahydroindazole-6-carboxylic acid;2-methyl-2,6-diazaspiro[3.3]heptane;hydroxide is sourced from PubChem (CID 158592716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).