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

C31H41N5O3 — CID 142277924

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc2c(c1)C(C(C)(O)c1ncn(C)c1C)=Cc1cccnc1C2
InChIInChI=1S/C22H23N3O.C9H18N2O2/c1-14-7-8-16-12-20-17(6-5-9-23-20)11-19(18(16)10-14)22(3,26)21-15(2)25(4)13-24-21;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11,13,26H,12H2,1-4H3;10H,4-7H2,1-3H3
InChIKeyHZXHUUCWZQJYKB-UHFFFAOYSA-N
MW531.70 g/mol
LogP4.61
Rot. Bonds2

About 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

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 (PubChem CID 142277924) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142277924
Molecular FormulaC31H41N5O3
Molecular Weight531.70 g/mol
Exact Mass531.32
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCNCC1.Cc1ccc2c(c1)C(C(C)(O)c1ncn(C)c1C)=Cc1cccnc1C2
InChIInChI=1S/C22H23N3O.C9H18N2O2/c1-14-7-8-16-12-20-17(6-5-9-23-20)11-19(18(16)10-14)22(3,26)21-15(2)25(4)13-24-21;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11,13,26H,12H2,1-4H3;10H,4-7H2,1-3H3
InChIKeyHZXHUUCWZQJYKB-UHFFFAOYSA-N
XLogP4.61
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 4-[(2S)-10-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-13-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 59122674
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
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
tert-butyl 4-[(2R)-9-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-6-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperazine-1-carboxylate
CID 59122643
tert-butyl 4-[(2S)-13-chloro-10-[(1R)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
CID 159296800
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
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
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sodium;tert-butyl piperazine-1-carboxylate;chloro-(4-methylphenyl)sulfonylazanide
CID 87877953
tert-butyl 7-oxospiro[6,8-dihydroquinoline-5,4'-piperidine]-1'-carboxylate
CID 176821528
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCNCC1.Cc1ccc2c(c1)C(C(C)(O)c1ncn(C)c1C)=Cc1cccnc1C2.
What is the InChIKey of 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?
The InChIKey is HZXHUUCWZQJYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O.C9H18N2O2/c1-14-7-8-16-12-20-17(6-5-9-23-20)11-19(18(16)10-14)22(3,26)21-15(2)25(4)13-24-21;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h5-11,13,26H,12H2,1-4H3;10H,4-7H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 531.70 g/mol, XLogP of 4.61, 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;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 is sourced from PubChem (CID 142277924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).