methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate

C24H32BrN3O5 — CID 158202306

IUPACmethyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1c(CC(=O)CCN(C)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12
InChIInChI=1S/C24H32BrN3O5/c1-24(2,3)33-23(31)28(4)12-10-18(29)13-16-15-27-20-14-17(25)8-9-19(20)22(16)26-11-6-7-21(30)32-5/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,26,27)
InChIKeyWQGPUUDZDRCBRC-UHFFFAOYSA-N
MW522.44 g/mol
LogP4.73
Rot. Bonds10

About methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate

methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate (PubChem CID 158202306) has the molecular formula C24H32BrN3O5 and a molecular weight of 522.44 g/mol. Its IUPAC name is methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate
PubChem CID158202306
Molecular FormulaC24H32BrN3O5
Molecular Weight522.44 g/mol
Exact Mass521.15
IUPAC Namemethyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate
SMILESCOC(=O)CCCNc1c(CC(=O)CCN(C)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12
InChIInChI=1S/C24H32BrN3O5/c1-24(2,3)33-23(31)28(4)12-10-18(29)13-16-15-27-20-14-17(25)8-9-19(20)22(16)26-11-6-7-21(30)32-5/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,26,27)
InChIKeyWQGPUUDZDRCBRC-UHFFFAOYSA-N
XLogP4.73
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate 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 methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate?
The IUPAC name of methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate (CID 158202306) is methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate is COC(=O)CCCNc1c(CC(=O)CCN(C)C(=O)OC(C)(C)C)cnc2cc(Br)ccc12.
What is the InChIKey of methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate?
The InChIKey is WQGPUUDZDRCBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BrN3O5/c1-24(2,3)33-23(31)28(4)12-10-18(29)13-16-15-27-20-14-17(25)8-9-19(20)22(16)26-11-6-7-21(30)32-5/h8-9,14-15H,6-7,10-13H2,1-5H3,(H,26,27).
What are the key properties of methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate?
methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate has a molecular weight of 522.44 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-bromo-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxobutyl]quinolin-4-yl]amino]butanoate is sourced from PubChem (CID 158202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).