butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate

C20H21BrN2O5 — CID 17060954

IUPACbutyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate
SMILESCCCCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(C)=O
InChIInChI=1S/C20H21BrN2O5/c1-4-5-8-27-18(25)16-17(22)23-14-7-6-12(21)9-13(14)20(16)15(10(2)24)11(3)28-19(20)26/h6-7,9,23H,4-5,8,22H2,1-3H3
InChIKeyLAIYXGJUUCVTKJ-UHFFFAOYSA-N
MW449.30 g/mol
LogP3.05
Rot. Bonds5

About butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate

butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate (PubChem CID 17060954) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate.

Molecular Properties

Compound Namebutyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate
PubChem CID17060954
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Namebutyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate
SMILESCCCCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(C)=O
InChIInChI=1S/C20H21BrN2O5/c1-4-5-8-27-18(25)16-17(22)23-14-7-6-12(21)9-13(14)20(16)15(10(2)24)11(3)28-19(20)26/h6-7,9,23H,4-5,8,22H2,1-3H3
InChIKeyLAIYXGJUUCVTKJ-UHFFFAOYSA-N
XLogP3.05
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate?
The IUPAC name of butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate (CID 17060954) is butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate.
What is the SMILES notation for butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate?
The canonical SMILES for butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate is CCCCOC(=O)C1=C(N)Nc2ccc(Br)cc2C12C(=O)OC(C)=C2C(C)=O.
What is the InChIKey of butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate?
The InChIKey is LAIYXGJUUCVTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-4-5-8-27-18(25)16-17(22)23-14-7-6-12(21)9-13(14)20(16)15(10(2)24)11(3)28-19(20)26/h6-7,9,23H,4-5,8,22H2,1-3H3.
What are the key properties of butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate?
butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate has a molecular weight of 449.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4'-acetyl-2-amino-6-bromo-5'-methyl-2'-oxospiro[1H-quinoline-4,3'-furan]-3-carboxylate is sourced from PubChem (CID 17060954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).