3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate

C21H22N2O7 — CID 29056170

IUPAC3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)OC(=O)[C@]12C(C(=O)OCCOC)=C(N)Nc1ccccc12
InChIInChI=1S/C21H22N2O7/c1-4-9-28-18(24)15-12(2)30-20(26)21(15)13-7-5-6-8-14(13)23-17(22)16(21)19(25)29-11-10-27-3/h4-8,23H,1,9-11,22H2,2-3H3/t21-/m0/s1
InChIKeyXESLWQPLTPUKBO-NRFANRHFSA-N
MW414.41 g/mol
LogP1.27
Rot. Bonds7

About 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate

3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (PubChem CID 29056170) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
PubChem CID29056170
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)OC(=O)[C@]12C(C(=O)OCCOC)=C(N)Nc1ccccc12
InChIInChI=1S/C21H22N2O7/c1-4-9-28-18(24)15-12(2)30-20(26)21(15)13-7-5-6-8-14(13)23-17(22)16(21)19(25)29-11-10-27-3/h4-8,23H,1,9-11,22H2,2-3H3/t21-/m0/s1
InChIKeyXESLWQPLTPUKBO-NRFANRHFSA-N
XLogP1.27
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
5-O'-(2-methoxyethyl) 3-O'-prop-2-enyl 2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 3417705
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
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-butyl 2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060949
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-(2-methoxyethyl) 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060919
5-O'-(2-methoxyethyl) 3-O'-propan-2-yl (3S)-2'-amino-6'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3',5'-dicarboxylate
CID 7046187
3-O'-(2-methoxyethyl) 3-O-prop-2-enyl 2'-amino-2-methyl-5-oxospiro[1H-pyrrole-4,4'-chromene]-3,3'-dicarboxylate
CID 3159220
3-O'-ethyl 3-O-propan-2-yl (4S)-2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 29093696
3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
CID 17060785
diethyl (4S)-2'-amino-2-methyl-5-oxo-1'-prop-2-enylspiro[furan-4,4'-quinoline]-3,3'-dicarboxylate
CID 29093716

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The IUPAC name of 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) is 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate.
What is the SMILES notation for 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The canonical SMILES for 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is C=CCOC(=O)C1=C(C)OC(=O)[C@]12C(C(=O)OCCOC)=C(N)Nc1ccccc12.
What is the InChIKey of 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The InChIKey is XESLWQPLTPUKBO-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-4-9-28-18(24)15-12(2)30-20(26)21(15)13-7-5-6-8-14(13)23-17(22)16(21)19(25)29-11-10-27-3/h4-8,23H,1,9-11,22H2,2-3H3/t21-/m0/s1.
What are the key properties of 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate has a molecular weight of 414.41 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyethyl) 3-O'-prop-2-enyl (4R)-2-amino-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is sourced from PubChem (CID 29056170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).