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

C25H27N5O4 — CID 140752265

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

2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (PubChem CID 140752265) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.

Molecular Properties

• Compound Name: 2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
• PubChem CID: 140752265
• Molecular Formula: C25H27N5O4
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.21
• IUPAC Name: 2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(O)C(N)=O)cc32)cc1
• InChI: InChI=1S/C25H27N5O4/c1-15-23(22(33)14-29-9-7-19(31)8-10-29)24-20(11-16(13-28-24)12-21(32)25(26)34)30(15)18-5-3-17(27-2)4-6-18/h3-6,11,13,19,21,31-32H,7-10,12,14H2,1H3,(H2,26,34)
• InChIKey: CJMGXCOVEDRSCZ-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 126.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
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 2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide?

The IUPAC name of 2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide (CID 140752265) is 2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide.

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

The canonical SMILES for 2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CC(O)C(N)=O)cc32)cc1.

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

The InChIKey is CJMGXCOVEDRSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15-23(22(33)14-29-9-7-19(31)8-10-29)24-20(11-16(13-28-24)12-21(32)25(26)34)30(15)18-5-3-17(27-2)4-6-18/h3-6,11,13,19,21,31-32H,7-10,12,14H2,1H3,(H2,26,34).

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

2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide has a molecular weight of 461.52 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]propanamide is sourced from PubChem (CID 140752265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).