1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one

C74H76BrN15O10 — CID 167702105

About 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 167702105) has the molecular formula C74H76BrN15O10 and a molecular weight of 1415.42 g/mol. Its IUPAC name is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 167702105
• Molecular Formula: C74H76BrN15O10
• Molecular Weight: 1415.42 g/mol
• Exact Mass: 1413.51
• IUPAC Name: 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CN4CCNC4=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CN4CCOC4=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@@H](O)[C@@H](O)C3)c3ncc(Br)cc32)cc1
• InChI: InChI=1S/C26H28N6O3.C26H27N5O4.C22H21BrN4O3/c1-17-24(23(34)16-30-10-7-21(33)8-11-30)25-22(32(17)20-5-3-19(27-2)4-6-20)13-18(14-29-25)15-31-12-9-28-26(31)35;1-17-24(23(33)16-29-9-7-21(32)8-10-29)25-22(31(17)20-5-3-19(27-2)4-6-20)13-18(14-28-25)15-30-11-12-35-26(30)34;1-13-21(20(30)12-26-8-7-18(28)19(29)11-26)22-17(9-14(23)10-25-22)27(13)16-5-3-15(24-2)4-6-16/h3-6,13-14,21,33H,7-12,15-16H2,1H3,(H,28,35);3-6,13-14,21,32H,7-12,15-16H2,1H3;3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3/t;;18-,19+/m..1/s1
• InChIKey: YNVPTXVGALZLLA-UHGKGMFWSA-N
• XLogP: 9.78
• TPSA: 270.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.42
LogP ≤ 5	9.78
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 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one?

The IUPAC name of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one (CID 167702105) is 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CN4CCNC4=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CN4CCOC4=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CC[C@@H](O)[C@@H](O)C3)c3ncc(Br)cc32)cc1.

What is the InChIKey of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one?

The InChIKey is YNVPTXVGALZLLA-UHGKGMFWSA-N. The full InChI is InChI=1S/C26H28N6O3.C26H27N5O4.C22H21BrN4O3/c1-17-24(23(34)16-30-10-7-21(33)8-11-30)25-22(32(17)20-5-3-19(27-2)4-6-20)13-18(14-29-25)15-31-12-9-28-26(31)35;1-17-24(23(33)16-29-9-7-21(32)8-10-29)25-22(31(17)20-5-3-19(27-2)4-6-20)13-18(14-28-25)15-30-11-12-35-26(30)34;1-13-21(20(30)12-26-8-7-18(28)19(29)11-26)22-17(9-14(23)10-25-22)27(13)16-5-3-15(24-2)4-6-16/h3-6,13-14,21,33H,7-12,15-16H2,1H3,(H,28,35);3-6,13-14,21,32H,7-12,15-16H2,1H3;3-6,9-10,18-19,28-29H,7-8,11-12H2,1H3/t;;18-,19+/m..1/s1.

What are the key properties of 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one?

1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 1415.42 g/mol, XLogP of 9.78, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-3-yl]-2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]ethanone;1-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]imidazolidin-2-one;3-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 167702105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).