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

C99H126Cl2N20O14 — CID 158244935

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

(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158244935) has the molecular formula C99H126Cl2N20O14 and a molecular weight of 1891.13 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 158244935
• Molecular Formula: C99H126Cl2N20O14
• Molecular Weight: 1891.13 g/mol
• Exact Mass: 1888.91
• IUPAC Name: (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CC(C)O.CC(C)OC(=O)c1cnc2[nH]ccc2c1Cl.CC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(C(=O)CC#N)CC[C@H]1C.CC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.CC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@H]1CNCC[C@H]1C.C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N.N#CCC(=O)O.O=C(O)c1cnc2[nH]ccc2c1Cl
• InChI: InChI=1S/C24H30N4O2.C20H25N5O3.C17H24N4O2.C13H20N2.C11H11ClN2O2.C8H5ClN2O2.C3H3NO2.C3H8O/c1-16(2)30-24(29)20-13-26-23-19(9-11-25-23)22(20)27-21-15-28(12-10-17(21)3)14-18-7-5-4-6-8-18;1-12(2)28-20(27)15-10-23-19-14(5-8-22-19)18(15)24-16-11-25(9-6-13(16)3)17(26)4-7-21;1-10(2)23-17(22)13-8-20-16-12(5-7-19-16)15(13)21-14-9-18-6-4-11(14)3;1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12;1-6(2)16-11(15)8-5-14-10-7(9(8)12)3-4-13-10;9-6-4-1-2-10-7(4)11-3-5(6)8(12)13;4-2-1-3(5)6;1-3(2)4/h4-9,11,13,16-17,21H,10,12,14-15H2,1-3H3,(H2,25,26,27);5,8,10,12-13,16H,4,6,9,11H2,1-3H3,(H2,22,23,24);5,7-8,10-11,14,18H,4,6,9H2,1-3H3,(H2,19,20,21);2-6,11,13H,7-10,14H2,1H3;3-6H,1-2H3,(H,13,14);1-3H,(H,10,11)(H,12,13);1H2,(H,5,6);3-4H,1-2H3/t17-,21+;13-,16+;11-,14+;11-,13+;;;;/m1111..../s1
• InChIKey: GFZRXUJDDUQERN-AVYPHBPGSA-N
• XLogP: 16.60
• TPSA: 491.94 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1891.13
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

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;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158244935) is (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

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

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

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

The InChIKey is GFZRXUJDDUQERN-AVYPHBPGSA-N. The full InChI is InChI=1S/C24H30N4O2.C20H25N5O3.C17H24N4O2.C13H20N2.C11H11ClN2O2.C8H5ClN2O2.C3H3NO2.C3H8O/c1-16(2)30-24(29)20-13-26-23-19(9-11-25-23)22(20)27-21-15-28(12-10-17(21)3)14-18-7-5-4-6-8-18;1-12(2)28-20(27)15-10-23-19-14(5-8-22-19)18(15)24-16-11-25(9-6-13(16)3)17(26)4-7-21;1-10(2)23-17(22)13-8-20-16-12(5-7-19-16)15(13)21-14-9-18-6-4-11(14)3;1-11-7-8-15(10-13(11)14)9-12-5-3-2-4-6-12;1-6(2)16-11(15)8-5-14-10-7(9(8)12)3-4-13-10;9-6-4-1-2-10-7(4)11-3-5(6)8(12)13;4-2-1-3(5)6;1-3(2)4/h4-9,11,13,16-17,21H,10,12,14-15H2,1-3H3,(H2,25,26,27);5,8,10,12-13,16H,4,6,9,11H2,1-3H3,(H2,22,23,24);5,7-8,10-11,14,18H,4,6,9H2,1-3H3,(H2,19,20,21);2-6,11,13H,7-10,14H2,1H3;3-6H,1-2H3,(H,13,14);1-3H,(H,10,11)(H,12,13);1H2,(H,5,6);3-4H,1-2H3/t17-,21+;13-,16+;11-,14+;11-,13+;;;;/m1111..../s1.

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

(3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1891.13 g/mol, XLogP of 16.60, 21 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-benzyl-4-methylpiperidin-3-amine;4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid;2-cyanoacetic acid;propan-2-ol;propan-2-yl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-chloro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,4R)-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158244935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).