propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate

C21H26N2O4 — CID 154707628

IUPACpropan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OC(C)C)c1ccc(NC(=O)C(C)(C)C)c2ncccc12
InChIInChI=1S/C21H26N2O4/c1-12(2)27-19(25)17(13(3)24)14-9-10-16(23-20(26)21(4,5)6)18-15(14)8-7-11-22-18/h7-12,17H,1-6H3,(H,23,26)
InChIKeyHTLLOTSJFFPGKV-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.84
Rot. Bonds5

About propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate

propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate (PubChem CID 154707628) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate
PubChem CID154707628
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namepropan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate
SMILESCC(=O)C(C(=O)OC(C)C)c1ccc(NC(=O)C(C)(C)C)c2ncccc12
InChIInChI=1S/C21H26N2O4/c1-12(2)27-19(25)17(13(3)24)14-9-10-16(23-20(26)21(4,5)6)18-15(14)8-7-11-22-18/h7-12,17H,1-6H3,(H,23,26)
InChIKeyHTLLOTSJFFPGKV-UHFFFAOYSA-N
XLogP3.84
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate 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 propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate?
The IUPAC name of propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate (CID 154707628) is propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate.
What is the SMILES notation for propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate?
The canonical SMILES for propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate is CC(=O)C(C(=O)OC(C)C)c1ccc(NC(=O)C(C)(C)C)c2ncccc12.
What is the InChIKey of propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate?
The InChIKey is HTLLOTSJFFPGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-12(2)27-19(25)17(13(3)24)14-9-10-16(23-20(26)21(4,5)6)18-15(14)8-7-11-22-18/h7-12,17H,1-6H3,(H,23,26).
What are the key properties of propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate?
propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate has a molecular weight of 370.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[8-(2,2-dimethylpropanoylamino)quinolin-5-yl]-3-oxobutanoate is sourced from PubChem (CID 154707628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).