1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione

C32H31Br2N5O2 — CID 166910020

About 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione

1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione (PubChem CID 166910020) has the molecular formula C32H31Br2N5O2 and a molecular weight of 677.44 g/mol. Its IUPAC name is 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione.

Molecular Properties

• Compound Name: 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione
• PubChem CID: 166910020
• Molecular Formula: C32H31Br2N5O2
• Molecular Weight: 677.44 g/mol
• Exact Mass: 675.08
• IUPAC Name: 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione
• SMILES: Cc1ccc(-c2cc(Br)nc(C3CCCC(c4ncccc4C)N3)c2)nc1C(=O)CCCC(=O)c1cccc(Br)n1
• InChI: InChI=1S/C32H31Br2N5O2/c1-19-7-6-16-35-31(19)25-10-3-8-23(36-25)26-17-21(18-30(34)38-26)22-15-14-20(2)32(39-22)28(41)12-5-11-27(40)24-9-4-13-29(33)37-24/h4,6-7,9,13-18,23,25,36H,3,5,8,10-12H2,1-2H3
• InChIKey: ACVZMUBJDABQJY-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 97.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.44
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione?

The IUPAC name of 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione (CID 166910020) is 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione.

What is the SMILES notation for 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione?

The canonical SMILES for 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione is Cc1ccc(-c2cc(Br)nc(C3CCCC(c4ncccc4C)N3)c2)nc1C(=O)CCCC(=O)c1cccc(Br)n1.

What is the InChIKey of 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione?

The InChIKey is ACVZMUBJDABQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Br2N5O2/c1-19-7-6-16-35-31(19)25-10-3-8-23(36-25)26-17-21(18-30(34)38-26)22-15-14-20(2)32(39-22)28(41)12-5-11-27(40)24-9-4-13-29(33)37-24/h4,6-7,9,13-18,23,25,36H,3,5,8,10-12H2,1-2H3.

What are the key properties of 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione?

1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione has a molecular weight of 677.44 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-bromo-6-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-4-pyridinyl]-3-methyl-2-pyridinyl]-5-(6-bromo-2-pyridinyl)pentane-1,5-dione is sourced from PubChem (CID 166910020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).