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

C75H94N16O12 — CID 158572536

IUPACethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)N1CC(N(C)c2c(C(=O)OCC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CC(Nc2c(C(=O)OC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CCCC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1
InChIInChI=1S/C20H26N4O3.C19H24N4O3.2C18H22N4O3/c1-5-17(25)24-12-14(8-7-13(24)3)23(4)18-15-9-10-21-19(15)22-11-16(18)20(26)27-6-2;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;1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h5,9-11,13-14H,1,6-8,12H2,2-4H3,(H,21,22);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);3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21)
InChIKeyHSGLWZSWJKBQFR-UHFFFAOYSA-N
MW1411.68 g/mol
LogP10.11
Rot. Bonds19

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

ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 158572536) has the molecular formula C75H94N16O12 and a molecular weight of 1411.68 g/mol. Its IUPAC name is ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID158572536
Molecular FormulaC75H94N16O12
Molecular Weight1411.68 g/mol
Exact Mass1410.72
IUPAC Nameethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)N1CC(N(C)c2c(C(=O)OCC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CC(Nc2c(C(=O)OC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CCCC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1
InChIInChI=1S/C20H26N4O3.C19H24N4O3.2C18H22N4O3/c1-5-17(25)24-12-14(8-7-13(24)3)23(4)18-15-9-10-21-19(15)22-11-16(18)20(26)27-6-2;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;1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h5,9-11,13-14H,1,6-8,12H2,2-4H3,(H,21,22);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);3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21)
InChIKeyHSGLWZSWJKBQFR-UHFFFAOYSA-N
XLogP10.11
TPSA340.49 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001411.68
LogP ≤ 510.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 68027131
US10981906, Example 156
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US10981906, Example 24
CID 138595380
US10981906, Example 126
CID 138595397
US10981906, Example 127
CID 138595422
US10981906, Example 124
CID 138595432
US10981906, Example 1
CID 138595461
US10981906, Example 129
CID 138595505
US10981906, Example 21
CID 138595506
US10981906, Example 125
CID 138595511
US10981906, Example 146
CID 138595532

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 158572536) is ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(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-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)N1CC(N(C)c2c(C(=O)OCC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CC(Nc2c(C(=O)OC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)CCC1C.C=CC(=O)N1CCCC(Nc2c(C(=O)OCC)cnc3[nH]ccc23)C1.
What is the InChIKey of ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is HSGLWZSWJKBQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.C19H24N4O3.2C18H22N4O3/c1-5-17(25)24-12-14(8-7-13(24)3)23(4)18-15-9-10-21-19(15)22-11-16(18)20(26)27-6-2;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;1-3-15(23)22-9-5-6-12(11-22)21-16-13-7-8-19-17(13)20-10-14(16)18(24)25-4-2/h5,9-11,13-14H,1,6-8,12H2,2-4H3,(H,21,22);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);3,7-8,10,12H,1,4-6,9,11H2,2H3,(H2,19,20,21).
What are the key properties of ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1411.68 g/mol, XLogP of 10.11, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[(1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;methyl 4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 158572536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).