tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C30H36ClN5O3 — CID 142278088

IUPACtert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ncc(C2(C3=Cc4cccnc4Cc4ccc(Cl)cc43)CO2)n1C
InChIInChI=1S/C21H18ClN3O.C9H18N2O2/c1-13-24-11-20(25(13)2)21(12-26-21)18-8-15-4-3-7-23-19(15)9-14-5-6-16(22)10-17(14)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h3-8,10-11H,9,12H2,1-2H3;10H,4-7H2,1-3H3
InChIKeyPPLCCIGSMDWTKP-UHFFFAOYSA-N
MW550.10 g/mol
LogP4.97
Rot. Bonds2

About tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 142278088) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Nametert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID142278088
Molecular FormulaC30H36ClN5O3
Molecular Weight550.10 g/mol
Exact Mass549.25
IUPAC Nametert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ncc(C2(C3=Cc4cccnc4Cc4ccc(Cl)cc43)CO2)n1C
InChIInChI=1S/C21H18ClN3O.C9H18N2O2/c1-13-24-11-20(25(13)2)21(12-26-21)18-8-15-4-3-7-23-19(15)9-14-5-6-16(22)10-17(14)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h3-8,10-11H,9,12H2,1-2H3;10H,4-7H2,1-3H3
InChIKeyPPLCCIGSMDWTKP-UHFFFAOYSA-N
XLogP4.97
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Related Compounds

acetylene;13-chloro-10-[(1R)-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;(1,1,1-trifluoro-2-methylpropan-2-yl) piperazine-1-carboxylate
CID 142278195
tert-butyl piperazine-1-carboxylate;1-(1,5-dimethylimidazol-4-yl)-1-(13-methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)ethanol
CID 142277924
tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(3,5-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene
CID 142278130
1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-1-(2-methyl-1H-imidazol-5-yl)ethanol;piperazine
CID 142277724
N-tert-butylpiperazine-1-carboxamide;N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]formamide;N,2-dimethylpropan-2-amine
CID 142277988
13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;ethane
CID 142177552
tert-butyl 4-(13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 59677121
tert-butyl 4-[(2R)-13-chloro-10-formyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate
CID 58707436
tert-butyl 4-[(2S)-13-chloro-10-(2,3-dimethylimidazole-4-carbonyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;tert-butyl 4-[(2S)-13-chloro-10-[(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;dioxomanganese
CID 158281832
N-[(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl)-(3-methylimidazol-4-yl)methyl]-1-(1-methylcyclopropyl)oxyethenamine;(1-methylcyclopropyl) 4-methylpiperazine-1-carboxylate
CID 143605374
tert-butyl 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 59677233
10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 142277815

Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 142278088) is tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CC(C)(C)OC(=O)N1CCNCC1.Cc1ncc(C2(C3=Cc4cccnc4Cc4ccc(Cl)cc43)CO2)n1C.
What is the InChIKey of tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is PPLCCIGSMDWTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O.C9H18N2O2/c1-13-24-11-20(25(13)2)21(12-26-21)18-8-15-4-3-7-23-19(15)9-14-5-6-16(22)10-17(14)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h3-8,10-11H,9,12H2,1-2H3;10H,4-7H2,1-3H3.
What are the key properties of tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 550.10 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazine-1-carboxylate;13-chloro-10-[2-(2,3-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 142278088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).