2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde

C26H26N2O7 — CID 143450154

About 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde

2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde (PubChem CID 143450154) has the molecular formula C26H26N2O7 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
• PubChem CID: 143450154
• Molecular Formula: C26H26N2O7
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.17
• IUPAC Name: 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde
• SMILES: COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2ccccc2c1COC1C=CCC(CO)O1
• InChI: InChI=1S/C26H26N2O7/c1-33-13-20-17(23(31)12-30)9-22-25-18(10-28(22)26(20)32)19(16-6-2-3-7-21(16)27-25)14-34-24-8-4-5-15(11-29)35-24/h2-4,6-9,12,15,23-24,29,31H,5,10-11,13-14H2,1H3
• InChIKey: BNTZBORMLMOVHZ-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 120.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde?

The IUPAC name of 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde (CID 143450154) is 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde.

What is the SMILES notation for 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde?

The canonical SMILES for 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde is COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2ccccc2c1COC1C=CCC(CO)O1.

What is the InChIKey of 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde?

The InChIKey is BNTZBORMLMOVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7/c1-33-13-20-17(23(31)12-30)9-22-25-18(10-28(22)26(20)32)19(16-6-2-3-7-21(16)27-25)14-34-24-8-4-5-15(11-29)35-24/h2-4,6-9,12,15,23-24,29,31H,5,10-11,13-14H2,1H3.

What are the key properties of 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde?

2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde has a molecular weight of 478.50 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[12-[[2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxymethyl]-8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]acetaldehyde is sourced from PubChem (CID 143450154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).