methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H26N2O6 — CID 2811724

IUPACmethyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C27H26N2O6/c1-14-21(26(33)34-4)23(22-18(28-14)11-27(2,3)12-19(22)30)20-10-9-15(35-20)13-29-24(31)16-7-5-6-8-17(16)25(29)32/h5-10,23,28H,11-13H2,1-4H3
InChIKeyZMYGDIJVGKFNKV-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.85
Rot. Bonds4

About methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2811724) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2811724
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Namemethyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C27H26N2O6/c1-14-21(26(33)34-4)23(22-18(28-14)11-27(2,3)12-19(22)30)20-10-9-15(35-20)13-29-24(31)16-7-5-6-8-17(16)25(29)32/h5-10,23,28H,11-13H2,1-4H3
InChIKeyZMYGDIJVGKFNKV-UHFFFAOYSA-N
XLogP3.85
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2811724) is methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(CN2C(=O)c3ccccc3C2=O)o1.
What is the InChIKey of methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is ZMYGDIJVGKFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-14-21(26(33)34-4)23(22-18(28-14)11-27(2,3)12-19(22)30)20-10-9-15(35-20)13-29-24(31)16-7-5-6-8-17(16)25(29)32/h5-10,23,28H,11-13H2,1-4H3.
What are the key properties of methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2811724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).