3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide

C26H29N5O4 — CID 140752223

About 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide

3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide (PubChem CID 140752223) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 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]-2-methoxypropanamide.

Molecular Properties

• Compound Name: 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide
• PubChem CID: 140752223
• Molecular Formula: C26H29N5O4
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.22
• IUPAC Name: 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(O)CC3)c3ncc(CC(OC)C(N)=O)cc32)cc1
• InChI: InChI=1S/C26H29N5O4/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/h4-7,12,14,20,23,32H,8-11,13,15H2,1,3H3,(H2,27,34)
• InChIKey: QWYFTCVNUJBKHM-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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]-2-methoxypropanamide?

The IUPAC name of 3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]-2-methoxypropanamide (CID 140752223) is 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 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 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(O)CC3)c3ncc(CC(OC)C(N)=O)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]-2-methoxypropanamide?

The InChIKey is QWYFTCVNUJBKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/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/h4-7,12,14,20,23,32H,8-11,13,15H2,1,3H3,(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]-2-methoxypropanamide?

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 475.55 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-methoxypropanamide is sourced from PubChem (CID 140752223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).