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

C30H38ClN5O3 — CID 142278130

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ncn(C)c1C1(C2=CC3=CC=CNC3Cc3ccc(Cl)cc32)CO1
InChIInChI=1S/C21H20ClN3O.C9H18N2O2/c1-13-20(25(2)12-24-13)21(11-26-21)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/h3-8,10,12,19,23H,9,11H2,1-2H3;10H,4-7H2,1-3H3
InChIKeyHXIBJAXFOYDYHE-UHFFFAOYSA-N
MW552.12 g/mol
LogP4.49
Rot. Bonds2

About 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

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 (PubChem CID 142278130) has the molecular formula C30H38ClN5O3 and a molecular weight of 552.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142278130
Molecular FormulaC30H38ClN5O3
Molecular Weight552.12 g/mol
Exact Mass551.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ncn(C)c1C1(C2=CC3=CC=CNC3Cc3ccc(Cl)cc32)CO1
InChIInChI=1S/C21H20ClN3O.C9H18N2O2/c1-13-20(25(2)12-24-13)21(11-26-21)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/h3-8,10,12,19,23H,9,11H2,1-2H3;10H,4-7H2,1-3H3
InChIKeyHXIBJAXFOYDYHE-UHFFFAOYSA-N
XLogP4.49
TPSA83.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.12
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCNCC1.Cc1ncn(C)c1C1(C2=CC3=CC=CNC3Cc3ccc(Cl)cc32)CO1.
What is the InChIKey of 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?
The InChIKey is HXIBJAXFOYDYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O.C9H18N2O2/c1-13-20(25(2)12-24-13)21(11-26-21)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/h3-8,10,12,19,23H,9,11H2,1-2H3;10H,4-7H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 552.12 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 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-(3,5-dimethylimidazol-4-yl)oxiran-2-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),5,7,9,12,14-hexaene is sourced from PubChem (CID 142278130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).