[(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate

C27H23N3O7 — CID 143551432

About [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate

[(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 143551432) has the molecular formula C27H23N3O7 and a molecular weight of 501.50 g/mol. Its IUPAC name is [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

• Compound Name: [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate
• PubChem CID: 143551432
• Molecular Formula: C27H23N3O7
• Molecular Weight: 501.50 g/mol
• Exact Mass: 501.15
• IUPAC Name: [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate
• SMILES: COCc1c([C@@](C)(C=O)OC(=O)CCN2C(=O)C=CC2=O)cc2n(c1=O)Cc1cc3ccccc3nc1-2
• InChI: InChI=1S/C27H23N3O7/c1-27(15-31,37-24(34)9-10-29-22(32)7-8-23(29)33)19-12-21-25-17(11-16-5-3-4-6-20(16)28-25)13-30(21)26(35)18(19)14-36-2/h3-8,11-12,15H,9-10,13-14H2,1-2H3/t27-/m1/s1
• InChIKey: IKLFKOBLNNKMAC-HHHXNRCGSA-N
• XLogP: 1.84
• TPSA: 124.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.50
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate?

The IUPAC name of [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 143551432) is [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate.

What is the SMILES notation for [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate?

The canonical SMILES for [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate is COCc1c([C@@](C)(C=O)OC(=O)CCN2C(=O)C=CC2=O)cc2n(c1=O)Cc1cc3ccccc3nc1-2.

What is the InChIKey of [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate?

The InChIKey is IKLFKOBLNNKMAC-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23N3O7/c1-27(15-31,37-24(34)9-10-29-22(32)7-8-23(29)33)19-12-21-25-17(11-16-5-3-4-6-20(16)28-25)13-30(21)26(35)18(19)14-36-2/h3-8,11-12,15H,9-10,13-14H2,1-2H3/t27-/m1/s1.

What are the key properties of [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate?

[(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 501.50 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-1-oxopropan-2-yl] 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 143551432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).