N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one

C80H88N14O9S — CID 167559613

About N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one

N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one (PubChem CID 167559613) has the molecular formula C80H88N14O9S and a molecular weight of 1421.74 g/mol. Its IUPAC name is N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one.

Molecular Properties

• Compound Name: N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one
• PubChem CID: 167559613
• Molecular Formula: C80H88N14O9S
• Molecular Weight: 1421.74 g/mol
• Exact Mass: 1420.66
• IUPAC Name: N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#N)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CNS(C)(=O)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(C)=O)cc32)cc1
• InChI: InChI=1S/C30H33N5O3.C26H28N4O2.C24H27N5O4S/c1-21-29(28(38)20-34-16-13-26(37)14-17-34)30-27(35(21)24-10-8-23(32-2)9-11-24)18-22(19-33-30)7-12-25(36)6-4-3-5-15-31;1-18(31)7-8-20-15-23-26(28-16-20)25(24(32)17-29-13-5-4-6-14-29)19(2)30(23)22-11-9-21(27-3)10-12-22;1-16-23(22(31)15-28-10-8-20(30)9-11-28)24-21(12-17(13-26-24)14-27-34(3,32)33)29(16)19-6-4-18(25-2)5-7-19/h8-11,18-19,26,37H,3-7,12-14,16-17,20H2,1H3;9-12,15-16H,4-8,13-14,17H2,1-2H3;4-7,12-13,20,27,30H,8-11,14-15H2,1,3H3
• InChIKey: DLYTTWBVTQKMPB-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 272.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.74
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The IUPAC name of N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one (CID 167559613) is N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one.

What is the SMILES notation for N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The canonical SMILES for N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#N)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CNS(C)(=O)=O)cc32)cc1.[C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCCCC3)c3ncc(CCC(C)=O)cc32)cc1.

What is the InChIKey of N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

The InChIKey is DLYTTWBVTQKMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3.C26H28N4O2.C24H27N5O4S/c1-21-29(28(38)20-34-16-13-26(37)14-17-34)30-27(35(21)24-10-8-23(32-2)9-11-24)18-22(19-33-30)7-12-25(36)6-4-3-5-15-31;1-18(31)7-8-20-15-23-26(28-16-20)25(24(32)17-29-13-5-4-6-14-29)19(2)30(23)22-11-9-21(27-3)10-12-22;1-16-23(22(31)15-28-10-8-20(30)9-11-28)24-21(12-17(13-26-24)14-27-34(3,32)33)29(16)19-6-4-18(25-2)5-7-19/h8-11,18-19,26,37H,3-7,12-14,16-17,20H2,1H3;9-12,15-16H,4-8,13-14,17H2,1-2H3;4-7,12-13,20,27,30H,8-11,14-15H2,1,3H3.

What are the key properties of N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one?

N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one has a molecular weight of 1421.74 g/mol, XLogP of 12.76, 25 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]methyl]methanesulfonamide;8-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-6-oxooctanenitrile;4-[1-(4-isocyanophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[3,2-b]pyridin-6-yl]butan-2-one is sourced from PubChem (CID 167559613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).