bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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

C85H96Cl2N24O6 — CID 90952763

IUPACbis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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
SMILESCc1ccc2c(c1)C(C(N=[N+]=[N-])c1cncn1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C29H34N8O2.2C28H31ClN8O2/c1-19-8-9-21-22(15-19)23(26(33-34-30)24-17-31-18-35(24)5)16-20-7-6-10-32-25(20)27(21)36-11-13-37(14-12-36)28(38)39-29(2,3)4;2*1-28(2,3)39-27(38)37-12-10-36(11-13-37)26-20-8-7-19(29)15-21(20)22(14-18-6-5-9-32-24(18)26)25(33-34-30)23-16-31-17-35(23)4/h6-10,15-18,26-27H,11-14H2,1-5H3;2*5-9,14-17,25-26H,10-13H2,1-4H3/t26?,27-;2*25?,26-/m000/s1
InChIKeyPGAMCCXZBMWCLA-RWDUUIDBSA-N
MW1620.77 g/mol
LogP17.70
Rot. Bonds12

About bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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

bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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 (PubChem CID 90952763) has the molecular formula C85H96Cl2N24O6 and a molecular weight of 1620.77 g/mol. Its IUPAC name is bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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.

Molecular Properties

Compound Namebis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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
PubChem CID90952763
Molecular FormulaC85H96Cl2N24O6
Molecular Weight1620.77 g/mol
Exact Mass1618.73
IUPAC Namebis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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
SMILESCc1ccc2c(c1)C(C(N=[N+]=[N-])c1cncn1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C29H34N8O2.2C28H31ClN8O2/c1-19-8-9-21-22(15-19)23(26(33-34-30)24-17-31-18-35(24)5)16-20-7-6-10-32-25(20)27(21)36-11-13-37(14-12-36)28(38)39-29(2,3)4;2*1-28(2,3)39-27(38)37-12-10-36(11-13-37)26-20-8-7-19(29)15-21(20)22(14-18-6-5-9-32-24(18)26)25(33-34-30)23-16-31-17-35(23)4/h6-10,15-18,26-27H,11-14H2,1-5H3;2*5-9,14-17,25-26H,10-13H2,1-4H3/t26?,27-;2*25?,26-/m000/s1
InChIKeyPGAMCCXZBMWCLA-RWDUUIDBSA-N
XLogP17.70
TPSA336.75 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001620.77
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate;propan-2-yl 4-[(2S)-10-[amino-(3-methylimidazol-4-yl)methyl]-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 161035139
tert-butyl 4-[(2S)-13-chloro-10-[(3-methylimidazol-4-yl)-(propan-2-ylcarbamoylamino)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 59677613
tert-butyl 4-[(2S)-13-chloro-10-[(R)-(cyclopropyloxycarbonylamino)-(3-methylimidazol-4-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 11444836
tert-butyl 4-[(2S)-10-[azido-(3-methyl-4,5-dihydroimidazol-4-yl)methyl]-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 70995821
tert-butyl (7S)-4-[13-chloro-10-[hydroxy-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-7-methyl-1,4-diazepane-1-carboxylate
CID 142252067
tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-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 71043751
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 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
propan-2-yl 4-[(2S)-13-chloro-10-[(R)-[(2-methoxy-2-methylpropanoyl)amino]-(3-methylimidazol-4-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 11456241
tert-butyl 4-[10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;tert-butyl 4-[13-chloro-10-[[(1-methylcyclopropyl)oxycarbonylamino]-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidine-1-carboxylate;dichlorotin;(2,5-dioxopyrrolidin-1-yl) (1-methylcyclopropyl) carbonate
CID 158891970
tert-butyl 4-[(2S)-13-chloro-10-[2,2,2-trifluoro-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 59122668
[13-chloro-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methanol
CID 59122631

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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?
The IUPAC name of bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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 90952763) is bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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.
What is the SMILES notation for bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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?
The canonical SMILES for bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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 is Cc1ccc2c(c1)C(C(N=[N+]=[N-])c1cncn1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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?
The InChIKey is PGAMCCXZBMWCLA-RWDUUIDBSA-N. The full InChI is InChI=1S/C29H34N8O2.2C28H31ClN8O2/c1-19-8-9-21-22(15-19)23(26(33-34-30)24-17-31-18-35(24)5)16-20-7-6-10-32-25(20)27(21)36-11-13-37(14-12-36)28(38)39-29(2,3)4;2*1-28(2,3)39-27(38)37-12-10-36(11-13-37)26-20-8-7-19(29)15-21(20)22(14-18-6-5-9-32-24(18)26)25(33-34-30)23-16-31-17-35(23)4/h6-10,15-18,26-27H,11-14H2,1-5H3;2*5-9,14-17,25-26H,10-13H2,1-4H3/t26?,27-;2*25?,26-/m000/s1.
What are the key properties of bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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?
bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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 has a molecular weight of 1620.77 g/mol, XLogP of 17.70, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-[(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[azido-(3-methylimidazol-4-yl)methyl]-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 is sourced from PubChem (CID 90952763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).