2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide

C76H85BrN16O8 — CID 167706870

About 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide

2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide (PubChem CID 167706870) has the molecular formula C76H85BrN16O8 and a molecular weight of 1430.52 g/mol. Its IUPAC name is 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide.

Molecular Properties

• Compound Name: 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide
• PubChem CID: 167706870
• Molecular Formula: C76H85BrN16O8
• Molecular Weight: 1430.52 g/mol
• Exact Mass: 1428.59
• IUPAC Name: 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN(C)C)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(N)C(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(OC)C(N)=O)cc32)cc1
• InChI: InChI=1S/C26H29N5O4.C25H28BrN5O.C25H28N6O3/c1-16-24(22(33)15-30-10-8-20(32)9-11-30)25-21(31(16)19-6-4-18(28-2)5-7-19)12-17(14-29-25)13-23(35-3)26(27)34;1-17-24(23(32)16-30-11-9-18(10-12-30)15-29(3)4)25-22(13-19(26)14-28-25)31(17)21-7-5-20(27-2)6-8-21;1-15-23(22(33)14-30-9-7-19(32)8-10-30)24-21(12-16(13-29-24)11-20(26)25(27)34)31(15)18-5-3-17(28-2)4-6-18/h4-7,12,14,20,23,32H,8-11,13,15H2,1,3H3,(H2,27,34);5-8,13-14,18H,9-12,15-16H2,1,3-4H3;3-6,12-13,19-20,32H,7-11,14,26H2,1H3,(H2,27,34)
• InChIKey: ZFMBZUQEMFJGHU-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 292.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1430.52
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide?

The IUPAC name of 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide (CID 167706870) is 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide.

What is the SMILES notation for 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide?

The canonical SMILES for 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(CN(C)C)CC3)c3ncc(Br)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(N)C(N)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(OC)C(N)=O)cc32)cc1.

What is the InChIKey of 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide?

The InChIKey is ZFMBZUQEMFJGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4.C25H28BrN5O.C25H28N6O3/c1-16-24(22(33)15-30-10-8-20(32)9-11-30)25-21(31(16)19-6-4-18(28-2)5-7-19)12-17(14-29-25)13-23(35-3)26(27)34;1-17-24(23(32)16-30-11-9-18(10-12-30)15-29(3)4)25-22(13-19(26)14-28-25)31(17)21-7-5-20(27-2)6-8-21;1-15-23(22(33)14-30-9-7-19(32)8-10-30)24-21(12-16(13-29-24)11-20(26)25(27)34)31(15)18-5-3-17(28-2)4-6-18/h4-7,12,14,20,23,32H,8-11,13,15H2,1,3H3,(H2,27,34);5-8,13-14,18H,9-12,15-16H2,1,3-4H3;3-6,12-13,19-20,32H,7-11,14,26H2,1H3,(H2,27,34).

What are the key properties of 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide?

2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide has a molecular weight of 1430.52 g/mol, XLogP of 9.55, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide;1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[4-[(dimethylamino)methyl]piperidin-1-yl]ethanone;3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide is sourced from PubChem (CID 167706870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).