(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C29H26N2O6 — CID 97045610

About (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97045610) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

• Compound Name: (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• PubChem CID: 97045610
• Molecular Formula: C29H26N2O6
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.18
• IUPAC Name: (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
• SMILES: COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccnc2N2CCCCC2)cc1
• InChI: InChI=1S/C29H26N2O6/c1-35-18-9-7-17(8-10-18)21-16-36-28-25-20(14-24(33)37-23(25)15-22(32)26(28)27(21)34)19-6-5-11-30-29(19)31-12-3-2-4-13-31/h5-11,15-16,20,32H,2-4,12-14H2,1H3/t20-/m0/s1
• InChIKey: RRYMXPRROAMQOB-FQEVSTJZSA-N
• XLogP: 5.00
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The IUPAC name of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97045610) is (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

What is the SMILES notation for (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The canonical SMILES for (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cccnc2N2CCCCC2)cc1.

What is the InChIKey of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

The InChIKey is RRYMXPRROAMQOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-35-18-9-7-17(8-10-18)21-16-36-28-25-20(14-24(33)37-23(25)15-22(32)26(28)27(21)34)19-6-5-11-30-29(19)31-12-3-2-4-13-31/h5-11,15-16,20,32H,2-4,12-14H2,1H3/t20-/m0/s1.

What are the key properties of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?

(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 498.54 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-piperidin-1-yl-3-pyridinyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97045610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).