2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one

C106H117N17O8 — CID 163885068

About 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one

2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one (PubChem CID 163885068) has the molecular formula C106H117N17O8 and a molecular weight of 1757.21 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one.

Molecular Properties

• Compound Name: 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one
• PubChem CID: 163885068
• Molecular Formula: C106H117N17O8
• Molecular Weight: 1757.21 g/mol
• Exact Mass: 1755.93
• IUPAC Name: 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(N)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(CC(=O)OCC)C3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3[C@@H](C)CCC[C@@H]3C)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C31H34N4O3.C27H30N4O3.C25H28N4O.C23H25N5O/c1-4-5-6-7-8-26(36)14-9-23-19-28-31(33-20-23)30(29(38)21-34-17-15-27(37)16-18-34)22(2)35(28)25-12-10-24(32-3)11-13-25;1-5-34-25(33)14-20-7-6-12-30(16-20)17-24(32)26-19(3)31(22-10-8-21(28-4)9-11-22)23-13-18(2)15-29-27(23)26;1-16-13-22-25(27-14-16)24(23(30)15-28-17(2)7-6-8-18(28)3)19(4)29(22)21-11-9-20(26-5)10-12-21;1-15-12-20-23(26-13-15)22(21(29)14-27-10-8-17(24)9-11-27)16(2)28(20)19-6-4-18(25-3)5-7-19/h1,10-13,19-20,27,37H,5-9,14-18,21H2,2H3;8-11,13,15,20H,5-7,12,14,16-17H2,1-3H3;9-14,17-18H,6-8,15H2,1-4H3;4-7,12-13,17H,8-11,14,24H2,1-2H3/t;;17-,18-;/m..0./s1
• InChIKey: PWPZUUNUUZLPND-CPAIJDQQSA-N
• XLogP: 19.70
• TPSA: 259.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1757.21
LogP ≤ 5	19.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one?

The IUPAC name of 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one (CID 163885068) is 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one.

What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one?

The canonical SMILES for 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(N)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCC(CC(=O)OCC)C3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3[C@@H](C)CCC[C@@H]3C)c3ncc(C)cc32)cc1.

What is the InChIKey of 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one?

The InChIKey is PWPZUUNUUZLPND-CPAIJDQQSA-N. The full InChI is InChI=1S/C31H34N4O3.C27H30N4O3.C25H28N4O.C23H25N5O/c1-4-5-6-7-8-26(36)14-9-23-19-28-31(33-20-23)30(29(38)21-34-17-15-27(37)16-18-34)22(2)35(28)25-12-10-24(32-3)11-13-25;1-5-34-25(33)14-20-7-6-12-30(16-20)17-24(32)26-19(3)31(22-10-8-21(28-4)9-11-22)23-13-18(2)15-29-27(23)26;1-16-13-22-25(27-14-16)24(23(30)15-28-17(2)7-6-8-18(28)3)19(4)29(22)21-11-9-20(26-5)10-12-21;1-15-12-20-23(26-13-15)22(21(29)14-27-10-8-17(24)9-11-27)16(2)28(20)19-6-4-18(25-3)5-7-19/h1,10-13,19-20,27,37H,5-9,14-18,21H2,2H3;8-11,13,15,20H,5-7,12,14,16-17H2,1-3H3;9-14,17-18H,6-8,15H2,1-4H3;4-7,12-13,17H,8-11,14,24H2,1-2H3/t;;17-,18-;/m..0./s1.

What are the key properties of 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one?

2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one has a molecular weight of 1757.21 g/mol, XLogP of 19.70, 26 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-aminopiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;ethyl 2-[1-[2-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-oxoethyl]piperidin-3-yl]acetate;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one is sourced from PubChem (CID 163885068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).