3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone

C₉₀H₉₆BBrN₆O₁₄ — CID 158345184

About 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone

3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone (PubChem CID 158345184) has the molecular formula C₉₀H₉₆BBrN₆O₁₄ and a molecular weight of 1576.50 g/mol. Its IUPAC name is 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone.

Molecular Properties

• Compound Name: 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone
• PubChem CID: 158345184
• Molecular Formula: C₉₀H₉₆BBrN₆O₁₄
• Molecular Weight: 1576.50 g/mol
• Exact Mass: 1574.63
• IUPAC Name: 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone
• SMILES: CC1(C)OB(c2ccc(C3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)OC1(C)C.O=C(O)c1ccc2cc(-c3ccc([C@@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)cnc2c1.O=C(O)c1ccc2cc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)cnc2c1.O=C(O)c1ccc2cc(Br)cnc2c1
• InChI: InChI=1S/2C28H28N2O4.C24H34BNO4.C10H6BrNO2/c2*31-26(25-2-1-13-34-25)30-11-9-28(10-12-30)16-23(28)19-5-3-18(4-6-19)22-14-20-7-8-21(27(32)33)15-24(20)29-17-22;1-22(2)23(3,4)30-25(29-22)18-9-7-17(8-10-18)19-16-24(19)11-13-26(14-12-24)21(27)20-6-5-15-28-20;11-8-3-6-1-2-7(10(13)14)4-9(6)12-5-8/h2*3-8,14-15,17,23,25H,1-2,9-13,16H2,(H,32,33);7-10,19-20H,5-6,11-16H2,1-4H3;1-5H,(H,13,14)/t23-,25+;23-,25-;19?,20-;/m011./s1
• InChIKey: GRQKHOLZJLHFKU-SBOJPOJOSA-N
• XLogP: 15.71
• TPSA: 257.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.50
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The IUPAC name of 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone (CID 158345184) is 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone.

What is the SMILES notation for 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The canonical SMILES for 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone is CC1(C)OB(c2ccc(C3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)OC1(C)C.O=C(O)c1ccc2cc(-c3ccc([C@@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)cnc2c1.O=C(O)c1ccc2cc(-c3ccc([C@H]4CC45CCN(C(=O)[C@H]4CCCO4)CC5)cc3)cnc2c1.O=C(O)c1ccc2cc(Br)cnc2c1.

What is the InChIKey of 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The InChIKey is GRQKHOLZJLHFKU-SBOJPOJOSA-N. The full InChI is InChI=1S/2C28H28N2O4.C24H34BNO4.C10H6BrNO2/c2*31-26(25-2-1-13-34-25)30-11-9-28(10-12-30)16-23(28)19-5-3-18(4-6-19)22-14-20-7-8-21(27(32)33)15-24(20)29-17-22;1-22(2)23(3,4)30-25(29-22)18-9-7-17(8-10-18)19-16-24(19)11-13-26(14-12-24)21(27)20-6-5-15-28-20;11-8-3-6-1-2-7(10(13)14)4-9(6)12-5-8/h2*3-8,14-15,17,23,25H,1-2,9-13,16H2,(H,32,33);7-10,19-20H,5-6,11-16H2,1-4H3;1-5H,(H,13,14)/t23-,25+;23-,25-;19?,20-;/m011./s1.

What are the key properties of 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone has a molecular weight of 1576.50 g/mol, XLogP of 15.71, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoquinoline-7-carboxylic acid;3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;3-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]quinoline-7-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone is sourced from PubChem (CID 158345184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158345184 — identifiers, structure, computed properties (public domain)

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