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

C26H26N2O6 — CID 29064736

IUPAC3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1
InChIInChI=1S/C26H26N2O6/c1-3-4-14-32-24(30)21-22(27)28-19-13-9-8-12-18(19)26(21)20(16(2)34-25(26)31)23(29)33-15-17-10-6-5-7-11-17/h5-13,28H,3-4,14-15,27H2,1-2H3/t26-/m1/s1
InChIKeyXEBZINMQOBZVDR-AREMUKBSSA-N
MW462.50 g/mol
LogP3.44
Rot. Bonds7

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

3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (PubChem CID 29064736) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
PubChem CID29064736
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCCCCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1
InChIInChI=1S/C26H26N2O6/c1-3-4-14-32-24(30)21-22(27)28-19-13-9-8-12-18(19)26(21)20(16(2)34-25(26)31)23(29)33-15-17-10-6-5-7-11-17/h5-13,28H,3-4,14-15,27H2,1-2H3/t26-/m1/s1
InChIKeyXEBZINMQOBZVDR-AREMUKBSSA-N
XLogP3.44
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O'-tert-butyl 3-O-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060949
3-O-ethyl 3-O'-prop-2-enyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29093687
3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29056170
butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate
CID 17060954
3-O'-methyl 3-O-propan-2-yl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29056147
benzyl (3R)-5'-acetyl-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 1035785
3-O-benzyl 3-O'-ethyl 2'-amino-1',2-dimethyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060880
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'-(2-methoxyethyl) 3-O-methyl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29056050
3-O'-benzyl 5-O'-methyl (3R)-2'-amino-6'-(methoxymethyl)-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 26914374
3-O'-butyl 3-O-propan-2-yl 2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 17060961
3-O'-butyl 3-O-propan-2-yl (4R)-2'-amino-1'-(2-methoxy-2-oxoethyl)-2-methyl-5-oxospiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29064578

Frequently Asked Questions

What is the IUPAC name of 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The IUPAC name of 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (CID 29064736) is 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The canonical SMILES for 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is CCCCOC(=O)C1=C(N)Nc2ccccc2[C@]12C(=O)OC(C)=C2C(=O)OCc1ccccc1.
What is the InChIKey of 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The InChIKey is XEBZINMQOBZVDR-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26N2O6/c1-3-4-14-32-24(30)21-22(27)28-19-13-9-8-12-18(19)26(21)20(16(2)34-25(26)31)23(29)33-15-17-10-6-5-7-11-17/h5-13,28H,3-4,14-15,27H2,1-2H3/t26-/m1/s1.
What are the key properties of 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate has a molecular weight of 462.50 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O'-benzyl 3-O-butyl (4S)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is sourced from PubChem (CID 29064736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).