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

C21H23BrN2O7 — CID 17060919

IUPAC3-O-(2-methoxyethyl) 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCOCCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(=O)OC(C)C
InChIInChI=1S/C21H23BrN2O7/c1-10(2)30-19(26)15-11(3)31-20(27)21(15)13-9-12(22)5-6-14(13)24-17(23)16(21)18(25)29-8-7-28-4/h5-6,9-10,24H,7-8,23H2,1-4H3
InChIKeyKXRVZEMTXADMOI-UHFFFAOYSA-N
MW495.33 g/mol
LogP2.25
Rot. Bonds6

About 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

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 (PubChem CID 17060919) has the molecular formula C21H23BrN2O7 and a molecular weight of 495.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-O-(2-methoxyethyl) 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
PubChem CID17060919
Molecular FormulaC21H23BrN2O7
Molecular Weight495.33 g/mol
Exact Mass494.07
IUPAC Name3-O-(2-methoxyethyl) 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCOCCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(=O)OC(C)C
InChIInChI=1S/C21H23BrN2O7/c1-10(2)30-19(26)15-11(3)31-20(27)21(15)13-9-12(22)5-6-14(13)24-17(23)16(21)18(25)29-8-7-28-4/h5-6,9-10,24H,7-8,23H2,1-4H3
InChIKeyKXRVZEMTXADMOI-UHFFFAOYSA-N
XLogP2.25
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 52.25
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is KXRVZEMTXADMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O7/c1-10(2)30-19(26)15-11(3)31-20(27)21(15)13-9-12(22)5-6-14(13)24-17(23)16(21)18(25)29-8-7-28-4/h5-6,9-10,24H,7-8,23H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 495.33 g/mol, XLogP of 2.25, 6 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'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is sourced from PubChem (CID 17060919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).