1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one

C31H34N4O3 — CID 147464565

About 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-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one (PubChem CID 147464565) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one.

Molecular Properties

• Compound Name: 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one
• PubChem CID: 147464565
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one
• SMILES: [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#C)cc32)cc1
• InChI: InChI=1S/C31H34N4O3/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/h1,10-13,19-20,27,37H,5-9,14-18,21H2,2H3
• InChIKey: FAOUGGCHLWUVNC-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 79.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one?

The IUPAC name of 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one (CID 147464565) is 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one.

What is the SMILES notation for 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one?

The canonical SMILES for 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one is [C-]#[N+]c1ccc(-n2c(C)c(C(=O)CN3CCC(O)CC3)c3ncc(CCC(=O)CCCCC#C)cc32)cc1.

What is the InChIKey of 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one?

The InChIKey is FAOUGGCHLWUVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/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/h1,10-13,19-20,27,37H,5-9,14-18,21H2,2H3.

What are the key properties of 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-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one has a molecular weight of 510.64 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-(4-isocyanophenyl)-2-methylpyrrolo[3,2-b]pyridin-6-yl]non-8-yn-3-one is sourced from PubChem (CID 147464565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).