tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

C71H87Cl2N13O6 — CID 158965889

About tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile

tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 158965889) has the molecular formula C71H87Cl2N13O6 and a molecular weight of 1289.47 g/mol. Its IUPAC name is tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
• PubChem CID: 158965889
• Molecular Formula: C71H87Cl2N13O6
• Molecular Weight: 1289.47 g/mol
• Exact Mass: 1287.63
• IUPAC Name: tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CC2CCC1CN2.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CCl)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CC3CCC2CN3)C1.C[C@H]1CNCC(c2ccc(C#N)c3ncccc23)C1.O=C(O)CCl
• InChI: InChI=1S/C24H29N5O.C18H18ClN3O.C16H17N3.C11H20N2O2.C2H3ClO2/c1-16-9-18(21-7-4-17(10-25)24-22(21)3-2-8-26-24)13-29(12-16)23(30)15-28-14-19-5-6-20(28)11-27-19;1-12-7-14(11-22(10-12)17(23)8-19)15-5-4-13(9-20)18-16(15)3-2-6-21-18;1-11-7-13(10-18-9-11)14-5-4-12(8-17)16-15(14)3-2-6-19-16;1-11(2,3)15-10(14)13-7-8-4-5-9(13)6-12-8;3-1-2(4)5/h2-4,7-8,16,18-20,27H,5-6,9,11-15H2,1H3;2-6,12,14H,7-8,10-11H2,1H3;2-6,11,13,18H,7,9-10H2,1H3;8-9,12H,4-7H2,1-3H3;1H2,(H,4,5)/t16-,18+,19?,20?;12-,14+;11-,13?;;/m111../s1
• InChIKey: JNERRNMZKDQXFM-YVCHRINHSA-N
• XLogP: 10.28
• TPSA: 256.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.47
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?

The IUPAC name of tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile (CID 158965889) is tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile.

What is the SMILES notation for tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?

The canonical SMILES for tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is CC(C)(C)OC(=O)N1CC2CCC1CN2.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CCl)C1.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CC3CCC2CN3)C1.C[C@H]1CNCC(c2ccc(C#N)c3ncccc23)C1.O=C(O)CCl.

What is the InChIKey of tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?

The InChIKey is JNERRNMZKDQXFM-YVCHRINHSA-N. The full InChI is InChI=1S/C24H29N5O.C18H18ClN3O.C16H17N3.C11H20N2O2.C2H3ClO2/c1-16-9-18(21-7-4-17(10-25)24-22(21)3-2-8-26-24)13-29(12-16)23(30)15-28-14-19-5-6-20(28)11-27-19;1-12-7-14(11-22(10-12)17(23)8-19)15-5-4-13(9-20)18-16(15)3-2-6-21-18;1-11-7-13(10-18-9-11)14-5-4-12(8-17)16-15(14)3-2-6-19-16;1-11(2,3)15-10(14)13-7-8-4-5-9(13)6-12-8;3-1-2(4)5/h2-4,7-8,16,18-20,27H,5-6,9,11-15H2,1H3;2-6,12,14H,7-8,10-11H2,1H3;2-6,11,13,18H,7,9-10H2,1H3;8-9,12H,4-7H2,1-3H3;1H2,(H,4,5)/t16-,18+,19?,20?;12-,14+;11-,13?;;/m111../s1.

What are the key properties of tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile?

tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 1289.47 g/mol, XLogP of 10.28, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2-chloroacetic acid;5-[(3R,5R)-1-(2-chloroacetyl)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(3R,5R)-1-[2-(2,5-diazabicyclo[2.2.2]octan-2-yl)acetyl]-5-methylpiperidin-3-yl]quinoline-8-carbonitrile;5-[(5R)-5-methylpiperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 158965889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).