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

C25H22N2O6 — CID 2810783

IUPACmethyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C25H22N2O6/c1-13-20(25(31)32-2)22(21-17(26-13)8-5-9-18(21)28)19-11-10-14(33-19)12-27-23(29)15-6-3-4-7-16(15)24(27)30/h3-4,6-7,10-11,22,26H,5,8-9,12H2,1-2H3
InChIKeyOJTFHUFNAFJJTC-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.22
Rot. Bonds4

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

methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2810783) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2810783
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Namemethyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C25H22N2O6/c1-13-20(25(31)32-2)22(21-17(26-13)8-5-9-18(21)28)19-11-10-14(33-19)12-27-23(29)15-6-3-4-7-16(15)24(27)30/h3-4,6-7,10-11,22,26H,5,8-9,12H2,1-2H3
InChIKeyOJTFHUFNAFJJTC-UHFFFAOYSA-N
XLogP3.22
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2810783) is methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(CN2C(=O)c3ccccc3C2=O)o1.
What is the InChIKey of methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is OJTFHUFNAFJJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-13-20(25(31)32-2)22(21-17(26-13)8-5-9-18(21)28)19-11-10-14(33-19)12-27-23(29)15-6-3-4-7-16(15)24(27)30/h3-4,6-7,10-11,22,26H,5,8-9,12H2,1-2H3.
What are the key properties of methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 3.22, 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-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2810783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).