3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

C24H22N2O6 — CID 29056137

IUPAC3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
SMILESCOC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N2O6/c1-14-18(22(28)31-13-15-9-5-4-6-10-15)24(23(29)32-14)16-11-7-8-12-17(16)26(2)20(25)19(24)21(27)30-3/h4-12H,13,25H2,1-3H3/t24-/m1/s1
InChIKeyAXWUHMXPAJYKBK-XMMPIXPASA-N
MW434.45 g/mol
LogP2.29
Rot. Bonds4

About 3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate

3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (PubChem CID 29056137) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
PubChem CID29056137
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
SMILESCOC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1
InChIInChI=1S/C24H22N2O6/c1-14-18(22(28)31-13-15-9-5-4-6-10-15)24(23(29)32-14)16-11-7-8-12-17(16)26(2)20(25)19(24)21(27)30-3/h4-12H,13,25H2,1-3H3/t24-/m1/s1
InChIKeyAXWUHMXPAJYKBK-XMMPIXPASA-N
XLogP2.29
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060880
3-O-tert-butyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060974
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
benzyl 6'-amino-5'-cyano-1,2'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3'-carboxylate
CID 3156116
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
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
dimethyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3818840
3-O'-methyl 5-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxo-1-(2-oxo-2-phenylmethoxyethyl)spiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 17272891
diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093716
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
3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 26914374

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The IUPAC name of 3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate (CID 29056137) is 3-O-benzyl 3-O'-methyl (4S)-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'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is COC(=O)C1=C(N)N(C)c2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
The InChIKey is AXWUHMXPAJYKBK-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22N2O6/c1-14-18(22(28)31-13-15-9-5-4-6-10-15)24(23(29)32-14)16-11-7-8-12-17(16)26(2)20(25)19(24)21(27)30-3/h4-12H,13,25H2,1-3H3/t24-/m1/s1.
What are the key properties of 3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate?
3-O-benzyl 3-O'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate has a molecular weight of 434.45 g/mol, XLogP of 2.29, 4 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'-methyl (4S)-2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate is sourced from PubChem (CID 29056137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).