ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C74H92N16O12 — CID 159727396

About ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 159727396) has the molecular formula C74H92N16O12 and a molecular weight of 1397.65 g/mol. Its IUPAC name is ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 159727396
• Molecular Formula: C74H92N16O12
• Molecular Weight: 1397.65 g/mol
• Exact Mass: 1396.71
• IUPAC Name: ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OC)cnc3[nH]ccc23)C1.C=CC(=O)N1C[C@H](Nc2c(C(=O)OC(C)C)cnc3[nH]ccc23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2c(C(=O)OC)cnc3[nH]ccc23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2c(C(=O)OCC)cnc3[nH]ccc23)CC[C@@H]1C
• InChI: InChI=1S/C20H26N4O3.C19H24N4O3.C18H22N4O3.C17H20N4O3/c1-5-17(25)24-11-14(7-6-13(24)4)23-18-15-8-9-21-19(15)22-10-16(18)20(26)27-12(2)3;1-4-16(24)23-11-13(7-6-12(23)3)22-17-14-8-9-20-18(14)21-10-15(17)19(25)26-5-2;1-4-15(23)22-10-12(6-5-11(22)2)21-16-13-7-8-19-17(13)20-9-14(16)18(24)25-3;1-3-14(22)21-8-4-5-11(10-21)20-15-12-6-7-18-16(12)19-9-13(15)17(23)24-2/h5,8-10,12-14H,1,6-7,11H2,2-4H3,(H2,21,22,23);4,8-10,12-13H,1,5-7,11H2,2-3H3,(H2,20,21,22);4,7-9,11-12H,1,5-6,10H2,2-3H3,(H2,19,20,21);3,6-7,9,11H,1,4-5,8,10H2,2H3,(H2,18,19,20)/t13-,14+;12-,13+;11-,12+;11-/m0001/s1
• InChIKey: NAUQZYANXQSFAJ-WOTVYEOPSA-N
• XLogP: 10.09
• TPSA: 349.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1397.65
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 159727396) is ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

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

The canonical SMILES for ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)N1CCC[C@@H](Nc2c(C(=O)OC)cnc3[nH]ccc23)C1.C=CC(=O)N1C[C@H](Nc2c(C(=O)OC(C)C)cnc3[nH]ccc23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2c(C(=O)OC)cnc3[nH]ccc23)CC[C@@H]1C.C=CC(=O)N1C[C@H](Nc2c(C(=O)OCC)cnc3[nH]ccc23)CC[C@@H]1C.

What is the InChIKey of ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is NAUQZYANXQSFAJ-WOTVYEOPSA-N. The full InChI is InChI=1S/C20H26N4O3.C19H24N4O3.C18H22N4O3.C17H20N4O3/c1-5-17(25)24-11-14(7-6-13(24)4)23-18-15-8-9-21-19(15)22-10-16(18)20(26)27-12(2)3;1-4-16(24)23-11-13(7-6-12(23)3)22-17-14-8-9-20-18(14)21-10-15(17)19(25)26-5-2;1-4-15(23)22-10-12(6-5-11(22)2)21-16-13-7-8-19-17(13)20-9-14(16)18(24)25-3;1-3-14(22)21-8-4-5-11(10-21)20-15-12-6-7-18-16(12)19-9-13(15)17(23)24-2/h5,8-10,12-14H,1,6-7,11H2,2-4H3,(H2,21,22,23);4,8-10,12-13H,1,5-7,11H2,2-3H3,(H2,20,21,22);4,7-9,11-12H,1,5-6,10H2,2-3H3,(H2,19,20,21);3,6-7,9,11H,1,4-5,8,10H2,2H3,(H2,18,19,20)/t13-,14+;12-,13+;11-,12+;11-/m0001/s1.

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

ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1397.65 g/mol, XLogP of 10.09, 18 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 159727396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).