3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one

C29H30N2O7 — CID 91636823

About 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one

3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one (PubChem CID 91636823) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one.

Molecular Properties

• Compound Name: 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one
• PubChem CID: 91636823
• Molecular Formula: C29H30N2O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.21
• IUPAC Name: 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one
• SMILES: COc1cc(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc(OC)c1OC
• InChI: InChI=1S/C29H30N2O7/c1-16-11-23(32)27(34)28(38-16)20(17-12-24(35-2)29(37-4)25(13-17)36-3)14-26(33)31-10-9-19-18-7-5-6-8-21(18)30-22(19)15-31/h5-8,11-13,20,30,34H,9-10,14-15H2,1-4H3
• InChIKey: ZZEXBWZUXOTXBQ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one?

The IUPAC name of 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one (CID 91636823) is 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one.

What is the SMILES notation for 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one?

The canonical SMILES for 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one is COc1cc(C(CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2oc(C)cc(=O)c2O)cc(OC)c1OC.

What is the InChIKey of 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one?

The InChIKey is ZZEXBWZUXOTXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-16-11-23(32)27(34)28(38-16)20(17-12-24(35-2)29(37-4)25(13-17)36-3)14-26(33)31-10-9-19-18-7-5-6-8-21(18)30-22(19)15-31/h5-8,11-13,20,30,34H,9-10,14-15H2,1-4H3.

What are the key properties of 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one?

3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one has a molecular weight of 518.57 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-6-methyl-2-[3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-(3,4,5-trimethoxyphenyl)propyl]pyran-4-one is sourced from PubChem (CID 91636823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).