3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

C84H94N14O7 — CID 167637201

About 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone

3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (PubChem CID 167637201) has the molecular formula C84H94N14O7 and a molecular weight of 1411.77 g/mol. Its IUPAC name is 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• PubChem CID: 167637201
• Molecular Formula: C84H94N14O7
• Molecular Weight: 1411.77 g/mol
• Exact Mass: 1410.74
• IUPAC Name: 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(C)CC(N)=O)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)CN3CCCCC3)c3ncc(CN4CCCC4)cc32)cc1
• InChI: InChI=1S/C31H34N4O3.C27H31N5O.C26H29N5O3/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;1-20-26(25(33)19-31-12-4-3-5-13-31)27-24(32(20)23-10-8-22(28-2)9-11-23)16-21(17-29-27)18-30-14-6-7-15-30;1-16(12-24(27)34)18-13-22-26(29-14-18)25(23(33)15-30-10-8-21(32)9-11-30)17(2)31(22)20-6-4-19(28-3)5-7-20/h1,10-13,19-20,27,37H,5-9,14-18,21H2,2H3;8-11,16-17H,3-7,12-15,18-19H2,1H3;4-7,13-14,16,21,32H,8-12,15H2,1-2H3,(H2,27,34)
• InChIKey: OQKLNKXUVOIRRH-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 231.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.77
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone (CID 167637201) is 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(C(C)CC(N)=O)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)CN3CCCCC3)c3ncc(CN4CCCC4)cc32)cc1.

What is the InChIKey of 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

The InChIKey is OQKLNKXUVOIRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3.C27H31N5O.C26H29N5O3/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;1-20-26(25(33)19-31-12-4-3-5-13-31)27-24(32(20)23-10-8-22(28-2)9-11-23)16-21(17-29-27)18-30-14-6-7-15-30;1-16(12-24(27)34)18-13-22-26(29-14-18)25(23(33)15-30-10-8-21(32)9-11-30)17(2)31(22)20-6-4-19(28-3)5-7-20/h1,10-13,19-20,27,37H,5-9,14-18,21H2,2H3;8-11,16-17H,3-7,12-15,18-19H2,1H3;4-7,13-14,16,21,32H,8-12,15H2,1-2H3,(H2,27,34).

What are the key properties of 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone?

3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 1411.77 g/mol, XLogP of 13.87, 24 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]butanamide;1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one;1-[1-(4-isocyanophenyl)-2-methyl-6-(pyrrolidin-1-ylmethyl)pyrrolo[3,2-b]pyridin-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 167637201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).