3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride

C26H25Cl3N2O3 — CID 52994272

About 3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride

3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride (PubChem CID 52994272) has the molecular formula C26H25Cl3N2O3 and a molecular weight of 519.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride
• PubChem CID: 52994272
• Molecular Formula: C26H25Cl3N2O3
• Molecular Weight: 519.86 g/mol
• Exact Mass: 518.09
• IUPAC Name: 3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride
• SMILES: Cl.Cl.O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCCC[C@H]3c3cccnc3)c(O)ccc12
• InChI: InChI=1S/C26H23ClN2O3.2ClH/c27-19-8-6-17(7-9-19)22-16-32-26-20(25(22)31)10-11-24(30)21(26)15-29-13-2-1-5-23(29)18-4-3-12-28-14-18;;/h3-4,6-12,14,16,23,30H,1-2,5,13,15H2;2*1H/t23-;;/m0../s1
• InChIKey: OMJZQECMPHMIKE-IFUPQEAVSA-N
• XLogP: 6.78
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.86
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride (CID 52994272) is 3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride.

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

The canonical SMILES for 3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride is Cl.Cl.O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCCC[C@H]3c3cccnc3)c(O)ccc12.

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

The InChIKey is OMJZQECMPHMIKE-IFUPQEAVSA-N. The full InChI is InChI=1S/C26H23ClN2O3.2ClH/c27-19-8-6-17(7-9-19)22-16-32-26-20(25(22)31)10-11-24(30)21(26)15-29-13-2-1-5-23(29)18-4-3-12-28-14-18;;/h3-4,6-12,14,16,23,30H,1-2,5,13,15H2;2*1H/t23-;;/m0../s1.

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

3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride has a molecular weight of 519.86 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]chromen-4-one;dihydrochloride is sourced from PubChem (CID 52994272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).