(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane

C₈₅H₁₀₉ClN₁₈O₁₁ — CID 158059184

About (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane

(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane (PubChem CID 158059184) has the molecular formula C₈₅H₁₀₉ClN₁₈O₁₁ and a molecular weight of 1594.37 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane.

Molecular Properties

• Compound Name: (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
• PubChem CID: 158059184
• Molecular Formula: C₈₅H₁₀₉ClN₁₈O₁₁
• Molecular Weight: 1594.37 g/mol
• Exact Mass: 1592.82
• IUPAC Name: (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane
• SMILES: C.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CNCC[C@H]1C.C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N.N#CCC(=O)O
• InChI: InChI=1S/C23H28N4O2.C19H23N5O3.C16H22N4O2.C13H20N2.C10H9ClN2O2.C3H3NO2.CH4/c1-3-29-23(28)19-13-25-22-18(9-11-24-22)21(19)26-20-15-27(12-10-16(20)2)14-17-7-5-4-6-8-17;1-3-27-19(26)14-10-22-18-13(5-8-21-18)17(14)23-15-11-24(9-6-12(15)2)16(25)4-7-20;1-3-22-16(21)12-8-19-15-11(5-7-18-15)14(12)20-13-9-17-6-4-10(13)2;1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;4-2-1-3(5)6;/h4-9,11,13,16,20H,3,10,12,14-15H2,1-2H3,(H2,24,25,26);5,8,10,12,15H,3-4,6,9,11H2,1-2H3,(H2,21,22,23);5,7-8,10,13,17H,3-4,6,9H2,1-2H3,(H2,18,19,20);2-6,11,13H,7-10,14H2,1H3;3-5H,2H2,1H3,(H,12,13);1H2,(H,5,6);1H4/t16-,20+;12-,15+;10-,13+;11-,13+;;;/m1111.../s1
• InChIKey: FKKYJTJKYGVFBJ-MEXJTUMNSA-N
• XLogP: 13.38
• TPSA: 405.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1594.37
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?

The IUPAC name of (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane (CID 158059184) is (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane.

What is the SMILES notation for (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?

The canonical SMILES for (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane is C.CCOC(=O)c1cnc2[nH]ccc2c1Cl.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CNCC[C@H]1C.C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N.N#CCC(=O)O.

What is the InChIKey of (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?

The InChIKey is FKKYJTJKYGVFBJ-MEXJTUMNSA-N. The full InChI is InChI=1S/C23H28N4O2.C19H23N5O3.C16H22N4O2.C13H20N2.C10H9ClN2O2.C3H3NO2.CH4/c1-3-29-23(28)19-13-25-22-18(9-11-24-22)21(19)26-20-15-27(12-10-16(20)2)14-17-7-5-4-6-8-17;1-3-27-19(26)14-10-22-18-13(5-8-21-18)17(14)23-15-11-24(9-6-12(15)2)16(25)4-7-20;1-3-22-16(21)12-8-19-15-11(5-7-18-15)14(12)20-13-9-17-6-4-10(13)2;1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12;1-2-15-10(14)7-5-13-9-6(8(7)11)3-4-12-9;4-2-1-3(5)6;/h4-9,11,13,16,20H,3,10,12,14-15H2,1-2H3,(H2,24,25,26);5,8,10,12,15H,3-4,6,9,11H2,1-2H3,(H2,21,22,23);5,7-8,10,13,17H,3-4,6,9H2,1-2H3,(H2,18,19,20);2-6,11,13H,7-10,14H2,1H3;3-5H,2H2,1H3,(H,12,13);1H2,(H,5,6);1H4/t16-,20+;12-,15+;10-,13+;11-,13+;;;/m1111.../s1.

What are the key properties of (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane?

(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane has a molecular weight of 1594.37 g/mol, XLogP of 13.38, 20 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;2-cyanoacetic acid;ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methane is sourced from PubChem (CID 158059184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158059184 — identifiers, structure, computed properties (public domain)

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