tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

C19H32N4O2 — CID 154766307

IUPACtert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2CC(NCCn3ccnc3)CCC21
InChIInChI=1S/C19H32N4O2/c1-19(2,3)25-18(24)23-10-4-5-15-13-16(6-7-17(15)23)21-9-12-22-11-8-20-14-22/h8,11,14-17,21H,4-7,9-10,12-13H2,1-3H3
InChIKeyPZFRPVQBKRUFJP-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate

tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (PubChem CID 154766307) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
PubChem CID154766307
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Nametert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2CC(NCCn3ccnc3)CCC21
InChIInChI=1S/C19H32N4O2/c1-19(2,3)25-18(24)23-10-4-5-15-13-16(6-7-17(15)23)21-9-12-22-11-8-20-14-22/h8,11,14-17,21H,4-7,9-10,12-13H2,1-3H3
InChIKeyPZFRPVQBKRUFJP-UHFFFAOYSA-N
XLogP3.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(4-imidazol-1-ylbutylamino)methyl]pyrrolidine-1-carboxylate
CID 106638257
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636861
tert-butyl N-[3-(2-imidazol-1-ylethylamino)cyclobutyl]carbamate
CID 80560625
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]piperidine-1-carboxylate
CID 106633089
tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate
CID 154766352
tert-butyl 6-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 83488482
4-tert-butyl-N-(2-imidazol-1-ylethyl)cycloheptan-1-amine
CID 65089447
N-(2-imidazol-1-ylethyl)-1,2-dimethylpiperidin-4-amine
CID 81300344
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate (CID 154766307) is tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCCC2CC(NCCn3ccnc3)CCC21.
What is the InChIKey of tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
The InChIKey is PZFRPVQBKRUFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-19(2,3)25-18(24)23-10-4-5-15-13-16(6-7-17(15)23)21-9-12-22-11-8-20-14-22/h8,11,14-17,21H,4-7,9-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate?
tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 154766307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).