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

C30H26N2O7 — CID 91638323

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

3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one (PubChem CID 91638323) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one.

Molecular Properties

• Compound Name: 3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one
• PubChem CID: 91638323
• Molecular Formula: C30H26N2O7
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.17
• IUPAC Name: 3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one
• SMILES: COc1ccc2occ(C(CC(=O)N3CCc4c([nH]c5ccccc45)C3)c3oc(C)cc(=O)c3O)c(=O)c2c1
• InChI: InChI=1S/C30H26N2O7/c1-16-11-25(33)29(36)30(39-16)20(22-15-38-26-8-7-17(37-2)12-21(26)28(22)35)13-27(34)32-10-9-19-18-5-3-4-6-23(18)31-24(19)14-32/h3-8,11-12,15,20,31,36H,9-10,13-14H2,1-2H3
• InChIKey: HMYQIMFUZUYORL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 125.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.36
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-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one?

The IUPAC name of 3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one (CID 91638323) is 3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one.

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

The canonical SMILES for 3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one is COc1ccc2occ(C(CC(=O)N3CCc4c([nH]c5ccccc45)C3)c3oc(C)cc(=O)c3O)c(=O)c2c1.

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

The InChIKey is HMYQIMFUZUYORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7/c1-16-11-25(33)29(36)30(39-16)20(22-15-38-26-8-7-17(37-2)12-21(26)28(22)35)13-27(34)32-10-9-19-18-5-3-4-6-23(18)31-24(19)14-32/h3-8,11-12,15,20,31,36H,9-10,13-14H2,1-2H3.

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

3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one has a molecular weight of 526.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]-6-methoxychromen-4-one is sourced from PubChem (CID 91638323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).