3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

C25H24N2O6 — CID 17060880

IUPAC3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(C)c2ccccc2C12C(=O)OC(C)=C2C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O6/c1-4-31-23(29)20-21(26)27(3)18-13-9-8-12-17(18)25(20)19(15(2)33-24(25)30)22(28)32-14-16-10-6-5-7-11-16/h5-13H,4,14,26H2,1-3H3
InChIKeyNPSPBIRUXSPYPL-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.68
Rot. Bonds5

About 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (PubChem CID 17060880) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
PubChem CID17060880
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(N)N(C)c2ccccc2C12C(=O)OC(C)=C2C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N2O6/c1-4-31-23(29)20-21(26)27(3)18-13-9-8-12-17(18)25(20)19(15(2)33-24(25)30)22(28)32-14-16-10-6-5-7-11-16/h5-13H,4,14,26H2,1-3H3
InChIKeyNPSPBIRUXSPYPL-UHFFFAOYSA-N
XLogP2.68
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate with MolForge

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Related Compounds

3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29056137
3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060974
diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093716
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
3-O-ethyl 3-O'-methyl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093705
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29064736
3-O-tert-butyl 3-O'-ethyl (4S)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093498
ethyl (3R)-5'-acetyl-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 1215544
5-O'-benzyl 3-O'-methyl 2'-amino-6'-methyl-2-oxo-1-prop-2-enylspiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272946
diethyl (4S)-2'-amino-2-(2-ethoxy-2-oxoethyl)-1'-(2-methoxy-2-oxoethyl)-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 28697831
dimethyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3818840

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The IUPAC name of 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (CID 17060880) is 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is CCOC(=O)C1=C(N)N(C)c2ccccc2C12C(=O)OC(C)=C2C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The InChIKey is NPSPBIRUXSPYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-4-31-23(29)20-21(26)27(3)18-13-9-8-12-17(18)25(20)19(15(2)33-24(25)30)22(28)32-14-16-10-6-5-7-11-16/h5-13H,4,14,26H2,1-3H3.
What are the key properties of 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate has a molecular weight of 448.48 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is sourced from PubChem (CID 17060880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).