tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate

C18H25N3O2 — CID 163795165

IUPACtert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C)CC(n3ccnc3)=CC=C2C1
InChIInChI=1S/C18H25N3O2/c1-17(2,3)23-16(22)20-9-7-18(4)11-15(6-5-14(18)12-20)21-10-8-19-13-21/h5-6,8,10,13H,7,9,11-12H2,1-4H3
InChIKeyNADKXTWIZVVKRI-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate

tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate (PubChem CID 163795165) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate
PubChem CID163795165
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C)CC(n3ccnc3)=CC=C2C1
InChIInChI=1S/C18H25N3O2/c1-17(2,3)23-16(22)20-9-7-18(4)11-15(6-5-14(18)12-20)21-10-8-19-13-21/h5-6,8,10,13H,7,9,11-12H2,1-4H3
InChIKeyNADKXTWIZVVKRI-UHFFFAOYSA-N
XLogP3.70
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate
CID 103916001
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 3-methyl-3-(1,3-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 114715904
tert-butyl 1-(3,4-dichlorophenyl)-7-imidazol-1-yl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91418643
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 3-imidazol-1-ylsulfonyl-1,3-diazetidine-1-carboxylate
CID 168727145
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
tert-butyl 4-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379511
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate (CID 163795165) is tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(C)CC(n3ccnc3)=CC=C2C1.
What is the InChIKey of tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate?
The InChIKey is NADKXTWIZVVKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-17(2,3)23-16(22)20-9-7-18(4)11-15(6-5-14(18)12-20)21-10-8-19-13-21/h5-6,8,10,13H,7,9,11-12H2,1-4H3.
What are the key properties of tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate?
tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-imidazol-1-yl-4a-methyl-1,3,4,5-tetrahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 163795165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).