magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

C86H76BrF6MgN15O5 — CID 158999023

About magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate

magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 158999023) has the molecular formula C86H76BrF6MgN15O5 and a molecular weight of 1617.85 g/mol. Its IUPAC name is magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 158999023
• Molecular Formula: C86H76BrF6MgN15O5
• Molecular Weight: 1617.85 g/mol
• Exact Mass: 1615.51
• IUPAC Name: magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c(Br)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(C(F)(F)F)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(C(F)(F)F)c(N4CCN(c5ccc(C(C)(C)O)cn5)CC4)cnc23)cc1.[CH3-].[CH3-].[Mg+2]
• InChI: InChI=1S/C29H26F3N5O.C28H22F3N5O2.C27H22BrN5O2.2CH3.Mg/c1-28(2,38)20-9-12-25(34-17-20)37-15-13-36(14-16-37)24-18-35-27-22(19-7-10-21(33-3)11-8-19)5-4-6-23(27)26(24)29(30,31)32;1-32-20-9-6-18(7-10-20)21-4-3-5-22-25(28(29,30)31)23(17-34-26(21)22)35-12-14-36(15-13-35)24-11-8-19(16-33-24)27(37)38-2;1-29-20-9-6-18(7-10-20)21-4-3-5-22-25(28)23(17-31-26(21)22)32-12-14-33(15-13-32)24-11-8-19(16-30-24)27(34)35-2;;;/h4-12,17-18,38H,13-16H2,1-2H3;3-11,16-17H,12-15H2,2H3;3-11,16-17H,12-15H2,2H3;2*1H3;/q;;;2*-1;+2
• InChIKey: BKYKEOKYXMPGGJ-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 182.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1617.85
LogP ≤ 5	18.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate (CID 158999023) is magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is [C-]#[N+]c1ccc(-c2cccc3c(Br)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(C(F)(F)F)c(N4CCN(c5ccc(C(=O)OC)cn5)CC4)cnc23)cc1.[C-]#[N+]c1ccc(-c2cccc3c(C(F)(F)F)c(N4CCN(c5ccc(C(C)(C)O)cn5)CC4)cnc23)cc1.[CH3-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is BKYKEOKYXMPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O.C28H22F3N5O2.C27H22BrN5O2.2CH3.Mg/c1-28(2,38)20-9-12-25(34-17-20)37-15-13-36(14-16-37)24-18-35-27-22(19-7-10-21(33-3)11-8-19)5-4-6-23(27)26(24)29(30,31)32;1-32-20-9-6-18(7-10-20)21-4-3-5-22-25(28(29,30)31)23(17-34-26(21)22)35-12-14-36(15-13-35)24-11-8-19(16-33-24)27(37)38-2;1-29-20-9-6-18(7-10-20)21-4-3-5-22-25(28)23(17-31-26(21)22)32-12-14-33(15-13-32)24-11-8-19(16-30-24)27(34)35-2;;;/h4-12,17-18,38H,13-16H2,1-2H3;3-11,16-17H,12-15H2,2H3;3-11,16-17H,12-15H2,2H3;2*1H3;/q;;;2*-1;+2.

What are the key properties of magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate?

magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 1617.85 g/mol, XLogP of 18.64, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;carbanide;2-[6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]-3-pyridinyl]propan-2-ol;methyl 6-[4-[4-bromo-8-(4-isocyanophenyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-[4-[8-(4-isocyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 158999023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).