1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one

C29H29Cl2N3O2 — CID 18407045

About 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one

1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one (PubChem CID 18407045) has the molecular formula C29H29Cl2N3O2 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one
• PubChem CID: 18407045
• Molecular Formula: C29H29Cl2N3O2
• Molecular Weight: 522.48 g/mol
• Exact Mass: 521.16
• IUPAC Name: 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one
• SMILES: Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2nc(Cl)ccc21
• InChI: InChI=1S/C29H29Cl2N3O2/c1-33-24-12-13-25(31)32-27(24)23(28(33)21-7-9-22(30)10-8-21)11-14-26(35)34-17-15-29(36,16-18-34)19-20-5-3-2-4-6-20/h2-10,12-13,36H,11,14-19H2,1H3
• InChIKey: ZJVDJQRDIOJIMX-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one?

The IUPAC name of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one (CID 18407045) is 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one.

What is the SMILES notation for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one?

The canonical SMILES for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one is Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2nc(Cl)ccc21.

What is the InChIKey of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one?

The InChIKey is ZJVDJQRDIOJIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O2/c1-33-24-12-13-25(31)32-27(24)23(28(33)21-7-9-22(30)10-8-21)11-14-26(35)34-17-15-29(36,16-18-34)19-20-5-3-2-4-6-20/h2-10,12-13,36H,11,14-19H2,1H3.

What are the key properties of 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one?

1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one has a molecular weight of 522.48 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzyl-4-hydroxypiperidin-1-yl)-3-[5-chloro-2-(4-chlorophenyl)-1-methylpyrrolo[3,2-b]pyridin-3-yl]propan-1-one is sourced from PubChem (CID 18407045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).