Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone

C₈₂H₁₀₂BN₁₁O₉ — CID 158898196

About Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone

Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 158898196) has the molecular formula C₈₂H₁₀₂BN₁₁O₉ and a molecular weight of 1396.60 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

• Compound Name: Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone
• PubChem CID: 158898196
• Molecular Formula: C₈₂H₁₀₂BN₁₁O₉
• Molecular Weight: 1396.60 g/mol
• Exact Mass: 1395.80
• IUPAC Name: tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone
• SMILES: CC(C)(C)OC(=O)C[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(C4=CC[C@H](CC(=O)[C@@H]5CCCN5)CC4)cc3c2)n1.Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(C4=CC[C@H](N)CC4)cc3c2)n1
• InChI: InChI=1S/C30H31N5O.C24H23N5.C18H31BO4.C10H17NO4/c1-19-4-2-5-27(35-19)30-29(33-18-34-30)22-11-12-25-23(15-22)16-24(17-32-25)21-9-7-20(8-10-21)14-28(36)26-6-3-13-31-26;1-15-3-2-4-22(29-15)24-23(27-14-28-24)17-7-10-21-18(11-17)12-19(13-26-21)16-5-8-20(25)9-6-16;1-16(2,3)21-15(20)12-13-8-10-14(11-9-13)19-22-17(4,5)18(6,7)23-19;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h2,4-5,9,11-12,15-18,20,26,31H,3,6-8,10,13-14H2,1H3,(H,33,34);2-5,7,10-14,20H,6,8-9,25H2,1H3,(H,27,28);10,13H,8-9,11-12H2,1-7H3;7H,4-6H2,1-3H3,(H,12,13)/t20-,26-;20-;13-;7-/m0000/s1
• InChIKey: JFCHWZKRIFOQII-KHRMGXFMSA-N
• XLogP: 16.33
• TPSA: 275.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.60
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone?

The IUPAC name of Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone (CID 158898196) is tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone.

What is the SMILES notation for Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone?

The canonical SMILES for Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone is CC(C)(C)OC(=O)C[C@H]1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(C4=CC[C@H](CC(=O)[C@@H]5CCCN5)CC4)cc3c2)n1.Cc1cccc(-c2[nH]cnc2-c2ccc3ncc(C4=CC[C@H](N)CC4)cc3c2)n1.

What is the InChIKey of Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone?

The InChIKey is JFCHWZKRIFOQII-KHRMGXFMSA-N. The full InChI is InChI=1S/C30H31N5O.C24H23N5.C18H31BO4.C10H17NO4/c1-19-4-2-5-27(35-19)30-29(33-18-34-30)22-11-12-25-23(15-22)16-24(17-32-25)21-9-7-20(8-10-21)14-28(36)26-6-3-13-31-26;1-15-3-2-4-22(29-15)24-23(27-14-28-24)17-7-10-21-18(11-17)12-19(13-26-21)16-5-8-20(25)9-6-16;1-16(2,3)21-15(20)12-13-8-10-14(11-9-13)19-22-17(4,5)18(6,7)23-19;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h2,4-5,9,11-12,15-18,20,26,31H,3,6-8,10,13-14H2,1H3,(H,33,34);2-5,7,10-14,20H,6,8-9,25H2,1H3,(H,27,28);10,13H,8-9,11-12H2,1-7H3;7H,4-6H2,1-3H3,(H,12,13)/t20-,26-;20-;13-;7-/m0000/s1.

What are the key properties of Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone?

Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 1396.60 g/mol, XLogP of 16.33, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-amine;2-[(1R)-4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]cyclohex-3-en-1-yl]-1-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 158898196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158898196 — identifiers, structure, computed properties (public domain)

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