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'}

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Related Compounds

2,2-dimethyl-N-(5-pyrazol-1-ylquinolin-8-yl)propanamide
CID 139187751
N-[5-(4-bromophenyl)sulfanylquinolin-8-yl]-2,2-dimethylpropanamide
CID 141418907
2,2-dimethyl-N-(2-propan-2-yl-3-pyridinyl)propanamide
CID 178129632
2,2-dimethyl-N-(8-propoxyquinolin-5-yl)propanamide
CID 100773580
2,2-dimethyl-N-[5-[2-(4-methylphenyl)ethenyl]quinolin-8-yl]propanamide
CID 141483605
2,2-dimethyl-N-quinolin-8-ylpropanamide;molecular hydrogen
CID 143593011
3-amino-N-(5-chloroquinolin-8-yl)-2,2,3-trimethylbutanamide
CID 65269986
N-(8-butoxyquinolin-5-yl)-2,2-dimethylpropanamide
CID 100773589
2,2-dimethyl-N-[5-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-8-yl]propanamide
CID 141483609
3-chloro-N-(5-chloroquinolin-8-yl)-2,2-dimethylpropanamide
CID 63680758
N-(8-aminoquinolin-5-yl)-2-methoxy-2-methylpropanamide
CID 103017992
N-[5-[(4-bromophenyl)-phenylmethyl]quinolin-8-yl]-2,2-dimethylbutanamide
CID 132508835

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).