tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate

C30H33N3O2 — CID 140788041

IUPACtert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc3[C@@H]2C1
InChIInChI=1S/C30H33N3O2/c1-30(2,3)35-29(34)33-19-18-32-17-16-24-20-25(14-15-26(24)27(32)21-33)31-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,27H,16-19,21H2,1-3H3/t27-/m0/s1
InChIKeyAKMZEUXQIWLZBR-MHZLTWQESA-N
MW467.61 g/mol
LogP6.01
Rot. Bonds3

About tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate

tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate (PubChem CID 140788041) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
PubChem CID140788041
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Nametert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc3[C@@H]2C1
InChIInChI=1S/C30H33N3O2/c1-30(2,3)35-29(34)33-19-18-32-17-16-24-20-25(14-15-26(24)27(32)21-33)31-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,27H,16-19,21H2,1-3H3/t27-/m0/s1
InChIKeyAKMZEUXQIWLZBR-MHZLTWQESA-N
XLogP6.01
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
CID 118903430
tert-butyl (8aR)-8-oxo-1,3,4,6,7,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 129371606
tert-butyl (3E)-3-[[4-(benzhydrylideneamino)phenyl]methylidene]pyrrolidine-1-carboxylate
CID 166035748
tert-butyl (10bR)-7-(trifluoromethyl)-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindole-2-carboxylate
CID 68691015
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
CID 163839766
tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 168603963
tert-butyl 2-[6-(benzhydrylideneamino)-1'-hydroxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-yl]acetate
CID 175973659
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
tert-butyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 67537517
7-(benzhydrylideneamino)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 168876654
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995

Frequently Asked Questions

What is the IUPAC name of tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate (CID 140788041) is tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCN2CCc3cc(N=C(c4ccccc4)c4ccccc4)ccc3[C@@H]2C1.
What is the InChIKey of tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is AKMZEUXQIWLZBR-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33N3O2/c1-30(2,3)35-29(34)33-19-18-32-17-16-24-20-25(14-15-26(24)27(32)21-33)31-28(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,20,27H,16-19,21H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate?
tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11bR)-9-(benzhydrylideneamino)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 140788041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).