tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate

C21H28N2O3 — CID 167118358

IUPACtert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate
SMILESCC1CCC(Nc2ccc3nccc(C(=O)OC(C)(C)C)c3c2)COC1
InChIInChI=1S/C21H28N2O3/c1-14-5-6-16(13-25-12-14)23-15-7-8-19-18(11-15)17(9-10-22-19)20(24)26-21(2,3)4/h7-11,14,16,23H,5-6,12-13H2,1-4H3
InChIKeyLDZSOKBXFQOTLE-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate

tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate (PubChem CID 167118358) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate
PubChem CID167118358
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nametert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate
SMILESCC1CCC(Nc2ccc3nccc(C(=O)OC(C)(C)C)c3c2)COC1
InChIInChI=1S/C21H28N2O3/c1-14-5-6-16(13-25-12-14)23-15-7-8-19-18(11-15)17(9-10-22-19)20(24)26-21(2,3)4/h7-11,14,16,23H,5-6,12-13H2,1-4H3
InChIKeyLDZSOKBXFQOTLE-UHFFFAOYSA-N
XLogP4.42
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 6-[(3R)-3-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532532
tert-butyl 6-[(2R)-2-methylpyrrolidin-1-yl]quinoline-4-carboxylate
CID 164533103
tert-butyl 6-[(2S)-2-methylpyrrolidin-1-yl]quinoline-4-carboxylate
CID 164532802
tert-butyl 6-(2-azabicyclo[2.2.1]heptan-2-yl)quinoline-4-carboxylate
CID 167118413
tert-butyl 6-[(3S)-3-methyl-2-oxopiperidin-1-yl]quinoline-4-carboxylate
CID 164532886
tert-butyl 6-[(2R,3R)-3-(methoxymethyl)-2-methylmorpholin-4-yl]quinoline-4-carboxylate
CID 164532834
methyl 6-(methylamino)quinoline-4-carboxylate
CID 171107860
tert-butyl 6-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)quinoline-4-carboxylate
CID 164532573
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]quinoline-4-carboxylate
CID 176864084
tert-butyl 6-(3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptan-6-yl)quinoline-4-carboxylate
CID 164533128
tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
CID 164870318
tert-butyl N-[3-(oxetan-3-ylamino)phenyl]carbamate
CID 107239827

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate?
The IUPAC name of tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate (CID 167118358) is tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate is CC1CCC(Nc2ccc3nccc(C(=O)OC(C)(C)C)c3c2)COC1.
What is the InChIKey of tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate?
The InChIKey is LDZSOKBXFQOTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-5-6-16(13-25-12-14)23-15-7-8-19-18(11-15)17(9-10-22-19)20(24)26-21(2,3)4/h7-11,14,16,23H,5-6,12-13H2,1-4H3.
What are the key properties of tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate?
tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(6-methyloxepan-3-yl)amino]quinoline-4-carboxylate is sourced from PubChem (CID 167118358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).