3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide

C29H32N6O3 — CID 118085824

About 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide

3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide (PubChem CID 118085824) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide
• PubChem CID: 118085824
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide
• SMILES: Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(CCC(=O)NCCCC#N)cc2n1-c1ccc(C#N)cc1
• InChI: InChI=1S/C29H32N6O3/c1-20-28(26(37)19-34-14-10-24(36)11-15-34)29-25(35(20)23-7-4-21(17-31)5-8-23)16-22(18-33-29)6-9-27(38)32-13-3-2-12-30/h4-5,7-8,16,18,24,36H,2-3,6,9-11,13-15,19H2,1H3,(H,32,38)
• InChIKey: ZKNPWGMLTYHDRR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 135.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide?

The IUPAC name of 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide (CID 118085824) is 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide.

What is the SMILES notation for 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide?

The canonical SMILES for 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide is Cc1c(C(=O)CN2CCC(O)CC2)c2ncc(CCC(=O)NCCCC#N)cc2n1-c1ccc(C#N)cc1.

What is the InChIKey of 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide?

The InChIKey is ZKNPWGMLTYHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-20-28(26(37)19-34-14-10-24(36)11-15-34)29-25(35(20)23-7-4-21(17-31)5-8-23)16-22(18-33-29)6-9-27(38)32-13-3-2-12-30/h4-5,7-8,16,18,24,36H,2-3,6,9-11,13-15,19H2,1H3,(H,32,38).

What are the key properties of 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide?

3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide has a molecular weight of 512.61 g/mol, XLogP of 3.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-cyanophenyl)-3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2-methylpyrrolo[3,2-b]pyridin-6-yl]-N-(3-cyanopropyl)propanamide is sourced from PubChem (CID 118085824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).