2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone)

C139H146N24O8 — CID 160789798

About 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone)

2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone) (PubChem CID 160789798) has the molecular formula C139H146N24O8 and a molecular weight of 2280.86 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone).

Molecular Properties

• Compound Name: 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone)
• PubChem CID: 160789798
• Molecular Formula: C139H146N24O8
• Molecular Weight: 2280.86 g/mol
• Exact Mass: 2279.18
• IUPAC Name: 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone)
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CO)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC[C@@H]3C)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC[C@H]3C)c3ncc(C)cc32)cc1
• InChI: InChI=1S/C24H26N4O2.C23H24N4O2.4C23H24N4O/c1-16-12-21-24(26-13-16)23(22(30)14-27-10-8-18(15-29)9-11-27)17(2)28(21)20-6-4-19(25-3)5-7-20;1-15-12-20-23(25-13-15)22(21(29)14-26-10-8-19(28)9-11-26)16(2)27(20)18-6-4-17(24-3)5-7-18;2*1-15-12-20-23(25-13-15)22(21(28)14-26-11-5-6-16(26)2)17(3)27(20)19-9-7-18(24-4)8-10-19;2*1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19/h4-7,12-13,18,29H,8-11,14-15H2,1-2H3;4-7,12-13,19,28H,8-11,14H2,1-2H3;2*7-10,12-13,16H,5-6,11,14H2,1-3H3;2*7-10,13-14H,4-6,11-12,15H2,1-2H3/t;;2*16-;;/m..10../s1
• InChIKey: SBRMHCHOPUYXGE-BXWQNQQDSA-N
• XLogP: 27.36
• TPSA: 295.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.86
LogP ≤ 5	27.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone)?

The IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone) (CID 160789798) is 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone).

What is the SMILES notation for 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone)?

The canonical SMILES for 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone) is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CO)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC[C@@H]3C)c3ncc(C)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC[C@H]3C)c3ncc(C)cc32)cc1.

What is the InChIKey of 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone)?

The InChIKey is SBRMHCHOPUYXGE-BXWQNQQDSA-N. The full InChI is InChI=1S/C24H26N4O2.C23H24N4O2.4C23H24N4O/c1-16-12-21-24(26-13-16)23(22(30)14-27-10-8-18(15-29)9-11-27)17(2)28(21)20-6-4-19(25-3)5-7-20;1-15-12-20-23(25-13-15)22(21(29)14-26-10-8-19(28)9-11-26)16(2)27(20)18-6-4-17(24-3)5-7-18;2*1-15-12-20-23(25-13-15)22(21(28)14-26-11-5-6-16(26)2)17(3)27(20)19-9-7-18(24-4)8-10-19;2*1-16-13-20-23(25-14-16)22(21(28)15-26-11-5-4-6-12-26)17(2)27(20)19-9-7-18(24-3)8-10-19/h4-7,12-13,18,29H,8-11,14-15H2,1-2H3;4-7,12-13,19,28H,8-11,14H2,1-2H3;2*7-10,12-13,16H,5-6,11,14H2,1-3H3;2*7-10,13-14H,4-6,11-12,15H2,1-2H3/t;;2*16-;;/m..10../s1.

What are the key properties of 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone)?

2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone) has a molecular weight of 2280.86 g/mol, XLogP of 27.36, 25 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(hydroxymethyl)piperidin-1-yl]-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;2-(4-hydroxypiperidin-1-yl)-1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-2-methylpyrrolidin-1-yl]ethanone;1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-[(2S)-2-methylpyrrolidin-1-yl]ethanone;bis(1-[1-(4-isocyanophenyl)-2,6-dimethylpyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone) is sourced from PubChem (CID 160789798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).