3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate

C20H21BrN2O6 — CID 17060785

IUPAC3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(=O)OC(C)C
InChIInChI=1S/C20H21BrN2O6/c1-5-27-17(24)15-16(22)23-13-7-6-11(21)8-12(13)20(15)14(10(4)29-19(20)26)18(25)28-9(2)3/h6-9,23H,5,22H2,1-4H3
InChIKeyOWMDKYBJNLVVCG-UHFFFAOYSA-N
MW465.30 g/mol
LogP2.63
Rot. Bonds4

About 3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate

3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (PubChem CID 17060785) has the molecular formula C20H21BrN2O6 and a molecular weight of 465.30 g/mol. Its IUPAC name is 3-O-ethyl 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-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
PubChem CID17060785
Molecular FormulaC20H21BrN2O6
Molecular Weight465.30 g/mol
Exact Mass464.06
IUPAC Name3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate
SMILESCCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(=O)OC(C)C
InChIInChI=1S/C20H21BrN2O6/c1-5-27-17(24)15-16(22)23-13-7-6-11(21)8-12(13)20(15)14(10(4)29-19(20)26)18(25)28-9(2)3/h6-9,23H,5,22H2,1-4H3
InChIKeyOWMDKYBJNLVVCG-UHFFFAOYSA-N
XLogP2.63
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 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-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate (CID 17060785) is 3-O-ethyl 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-ethyl 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-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate is CCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(=O)OC(C)C.
What is the InChIKey of 3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
The InChIKey is OWMDKYBJNLVVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O6/c1-5-27-17(24)15-16(22)23-13-7-6-11(21)8-12(13)20(15)14(10(4)29-19(20)26)18(25)28-9(2)3/h6-9,23H,5,22H2,1-4H3.
What are the key properties of 3-O-ethyl 3-O'-propan-2-yl 2-amino-6-bromo-2'-methyl-5'-oxospiro[1H-quinoline-4,4'-furan]-3,3'-dicarboxylate?
3-O-ethyl 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 465.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 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 17060785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).