4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one

C29H23BrN2O5 — CID 95399181

About 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one

4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one (PubChem CID 95399181) has the molecular formula C29H23BrN2O5 and a molecular weight of 559.42 g/mol. Its IUPAC name is 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
• PubChem CID: 95399181
• Molecular Formula: C29H23BrN2O5
• Molecular Weight: 559.42 g/mol
• Exact Mass: 558.08
• IUPAC Name: 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one
• SMILES: O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc(O)c(CN3CCCC[C@H]3c3cccnc3)c2o1
• InChI: InChI=1S/C29H23BrN2O5/c30-19-6-9-26-18(12-19)13-22(29(35)36-26)21-14-27(34)37-28-20(21)7-8-25(33)23(28)16-32-11-2-1-5-24(32)17-4-3-10-31-15-17/h3-4,6-10,12-15,24,33H,1-2,5,11,16H2/t24-/m0/s1
• InChIKey: MGRRNACLZBZFPY-DEOSSOPVSA-N
• XLogP: 6.16
• TPSA: 96.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?

The IUPAC name of 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one (CID 95399181) is 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one.

What is the SMILES notation for 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?

The canonical SMILES for 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one is O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc(O)c(CN3CCCC[C@H]3c3cccnc3)c2o1.

What is the InChIKey of 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?

The InChIKey is MGRRNACLZBZFPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H23BrN2O5/c30-19-6-9-26-18(12-19)13-22(29(35)36-26)21-14-27(34)37-28-20(21)7-8-25(33)23(28)16-32-11-2-1-5-24(32)17-4-3-10-31-15-17/h3-4,6-10,12-15,24,33H,1-2,5,11,16H2/t24-/m0/s1.

What are the key properties of 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one?

4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one has a molecular weight of 559.42 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 95399181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).