2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone

C105H117N17O8 — CID 158639981

About 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone

2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone (PubChem CID 158639981) has the molecular formula C105H117N17O8 and a molecular weight of 1745.20 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone
• PubChem CID: 158639981
• Molecular Formula: C105H117N17O8
• Molecular Weight: 1745.20 g/mol
• Exact Mass: 1743.93
• IUPAC Name: 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN)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)CN3CCC(O)CC3)c3ncc(OCCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@@H](C)C[C@H](C)C3)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C31H34N4O3.C25H28N4O3.C25H28N4O.C24H27N5O/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;1-4-13-32-21-14-22-25(27-15-21)24(23(31)16-28-11-9-20(30)10-12-28)17(2)29(22)19-7-5-18(26-3)6-8-19;1-16-11-22-25(27-12-16)24(23(30)15-28-13-17(2)10-18(3)14-28)19(4)29(22)21-8-6-20(26-5)7-9-21;1-16-12-21-24(27-14-16)23(22(30)15-28-10-8-18(13-25)9-11-28)17(2)29(21)20-6-4-19(26-3)5-7-20/h1,10-13,19-20,27,37H,5-9,14-18,21H2,2H3;5-8,14-15,20,30H,4,9-13,16H2,1-2H3;6-9,11-12,17-18H,10,13-15H2,1-4H3;4-7,12,14,18H,8-11,13,15,25H2,1-2H3/t;;17-,18-;/m..0./s1
• InChIKey: IAGGTKBGZBZFPZ-CPAIJDQQSA-N
• XLogP: 18.93
• TPSA: 262.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.20
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	3
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-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone?

The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone (CID 158639981) is 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone.

What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone?

The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN)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)CN3CCC(O)CC3)c3ncc(OCCC)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3C[C@@H](C)C[C@H](C)C3)c3ncc(C)cc32)cc1.

What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone?

The InChIKey is IAGGTKBGZBZFPZ-CPAIJDQQSA-N. The full InChI is InChI=1S/C31H34N4O3.C25H28N4O3.C25H28N4O.C24H27N5O/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;1-4-13-32-21-14-22-25(27-15-21)24(23(31)16-28-11-9-20(30)10-12-28)17(2)29(22)19-7-5-18(26-3)6-8-19;1-16-11-22-25(27-12-16)24(23(30)15-28-13-17(2)10-18(3)14-28)19(4)29(22)21-8-6-20(26-5)7-9-21;1-16-12-21-24(27-14-16)23(22(30)15-28-10-8-18(13-25)9-11-28)17(2)29(21)20-6-4-19(26-3)5-7-20/h1,10-13,19-20,27,37H,5-9,14-18,21H2,2H3;5-8,14-15,20,30H,4,9-13,16H2,1-2H3;6-9,11-12,17-18H,10,13-15H2,1-4H3;4-7,12,14,18H,8-11,13,15,25H2,1-2H3/t;;17-,18-;/m..0./s1.

What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone?

2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone has a molecular weight of 1745.20 g/mol, XLogP of 18.93, 27 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(aminomethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;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-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2-methyl-6-propoxypyrrolo[3,2-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 158639981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).