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

C30H26N2O7 — CID 99997040

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

3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one (PubChem CID 99997040) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one
• PubChem CID: 99997040
• Molecular Formula: C30H26N2O7
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.17
• IUPAC Name: 3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one
• SMILES: COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2coc3ccccc3c2=O)o1
• InChI: InChI=1S/C30H26N2O7/c1-37-15-17-12-25(33)29(36)30(39-17)21(22-16-38-26-9-5-3-7-20(26)28(22)35)13-27(34)32-11-10-19-18-6-2-4-8-23(18)31-24(19)14-32/h2-9,12,16,21,31,36H,10-11,13-15H2,1H3/t21-/m0/s1
• InChIKey: BXZJBFDPFJWOJT-NRFANRHFSA-N
• XLogP: 4.19
• TPSA: 125.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.19
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-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one?

The IUPAC name of 3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one (CID 99997040) is 3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one.

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

The canonical SMILES for 3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one is COCc1cc(=O)c(O)c([C@@H](CC(=O)N2CCc3c([nH]c4ccccc34)C2)c2coc3ccccc3c2=O)o1.

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

The InChIKey is BXZJBFDPFJWOJT-NRFANRHFSA-N. The full InChI is InChI=1S/C30H26N2O7/c1-37-15-17-12-25(33)29(36)30(39-17)21(22-16-38-26-9-5-3-7-20(26)28(22)35)13-27(34)32-11-10-19-18-6-2-4-8-23(18)31-24(19)14-32/h2-9,12,16,21,31,36H,10-11,13-15H2,1H3/t21-/m0/s1.

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

3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one has a molecular weight of 526.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[3-hydroxy-6-(methoxymethyl)-4-oxopyran-2-yl]-3-oxo-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propyl]chromen-4-one is sourced from PubChem (CID 99997040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).