ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C98H123N25O14 — CID 159504565

About ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 159504565) has the molecular formula C98H123N25O14 and a molecular weight of 1875.22 g/mol. Its IUPAC name is ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 159504565
• Molecular Formula: C98H123N25O14
• Molecular Weight: 1875.22 g/mol
• Exact Mass: 1873.97
• IUPAC Name: ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: CC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)C(C)(C)C#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(CCC#N)C1.COC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1
• InChI: InChI=1S/C21H27N5O3.2C20H25N5O3.C19H25N5O2.C18H21N5O3/c1-5-29-19(27)16-10-24-18-15(8-9-23-18)17(16)25-14-7-6-13(2)26(11-14)20(28)21(3,4)12-22;1-12(2)28-20(27)16-10-23-19-15(7-9-22-19)18(16)24-14-5-4-13(3)25(11-14)17(26)6-8-21;1-3-10-28-20(27)16-11-23-19-15(7-9-22-19)18(16)24-14-5-4-13(2)25(12-14)17(26)6-8-21;1-3-26-19(25)16-11-22-18-15(7-9-21-18)17(16)23-14-6-5-13(2)24(12-14)10-4-8-20;1-11-3-4-12(10-23(11)15(24)5-7-19)22-16-13-6-8-20-17(13)21-9-14(16)18(25)26-2/h8-10,13-14H,5-7,11H2,1-4H3,(H2,23,24,25);7,9-10,12-14H,4-6,11H2,1-3H3,(H2,22,23,24);7,9,11,13-14H,3-6,10,12H2,1-2H3,(H2,22,23,24);7,9,11,13-14H,3-6,10,12H2,1-2H3,(H2,21,22,23);6,8-9,11-12H,3-5,10H2,1-2H3,(H2,20,21,22)/t4*13-,14+;11-,12+/m00000/s1
• InChIKey: LZUWVNZOXCCEEU-DXGWZYPVSA-N
• XLogP: 13.72
• TPSA: 538.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1875.22
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 159504565) is ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CC(C)OC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1.CCCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)C(C)(C)C#N)C1.CCOC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(CCC#N)C1.COC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1.

What is the InChIKey of ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is LZUWVNZOXCCEEU-DXGWZYPVSA-N. The full InChI is InChI=1S/C21H27N5O3.2C20H25N5O3.C19H25N5O2.C18H21N5O3/c1-5-29-19(27)16-10-24-18-15(8-9-23-18)17(16)25-14-7-6-13(2)26(11-14)20(28)21(3,4)12-22;1-12(2)28-20(27)16-10-23-19-15(7-9-22-19)18(16)24-14-5-4-13(3)25(11-14)17(26)6-8-21;1-3-10-28-20(27)16-11-23-19-15(7-9-22-19)18(16)24-14-5-4-13(2)25(12-14)17(26)6-8-21;1-3-26-19(25)16-11-22-18-15(7-9-21-18)17(16)23-14-6-5-13(2)24(12-14)10-4-8-20;1-11-3-4-12(10-23(11)15(24)5-7-19)22-16-13-6-8-20-17(13)21-9-14(16)18(25)26-2/h8-10,13-14H,5-7,11H2,1-4H3,(H2,23,24,25);7,9-10,12-14H,4-6,11H2,1-3H3,(H2,22,23,24);7,9,11,13-14H,3-6,10,12H2,1-2H3,(H2,22,23,24);7,9,11,13-14H,3-6,10,12H2,1-2H3,(H2,21,22,23);6,8-9,11-12H,3-5,10H2,1-2H3,(H2,20,21,22)/t4*13-,14+;11-,12+/m00000/s1.

What are the key properties of ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1875.22 g/mol, XLogP of 13.72, 26 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(3R,6S)-1-(2-cyanoethyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[[(3R,6S)-1-(2-cyano-2-methylpropanoyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propyl 4-[[(3R,6S)-1-(2-cyanoacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 159504565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).