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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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

C57H65Cl2N13O4 — CID 90762721

IUPACtert-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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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
SMILESCC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C29H34ClN5O2.C28H31ClN8O2/c1-19(25-17-31-18-33(25)5)23-15-20-7-6-10-32-26(20)27(22-9-8-21(30)16-24(22)23)34-11-13-35(14-12-34)28(36)37-29(2,3)4;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/h6-10,15-19,27H,11-14H2,1-5H3;5-9,14-17,25-26H,10-13H2,1-4H3
InChIKeyOLJAFUQRNCESGS-UHFFFAOYSA-N
MW1067.14 g/mol
LogP11.78
Rot. Bonds7

About 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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-[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-[13-chloro-10-[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 (PubChem CID 90762721) has the molecular formula C57H65Cl2N13O4 and a molecular weight of 1067.14 g/mol. Its IUPAC name is 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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.

Molecular Properties

Compound Nametert-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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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
PubChem CID90762721
Molecular FormulaC57H65Cl2N13O4
Molecular Weight1067.14 g/mol
Exact Mass1065.47
IUPAC Nametert-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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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
SMILESCC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C29H34ClN5O2.C28H31ClN8O2/c1-19(25-17-31-18-33(25)5)23-15-20-7-6-10-32-26(20)27(22-9-8-21(30)16-24(22)23)34-11-13-35(14-12-34)28(36)37-29(2,3)4;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/h6-10,15-19,27H,11-14H2,1-5H3;5-9,14-17,25-26H,10-13H2,1-4H3
InChIKeyOLJAFUQRNCESGS-UHFFFAOYSA-N
XLogP11.78
TPSA175.74 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.14
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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 with MolForge

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Related Compounds

US11098063, Example 4
CID 162678174
US11098063, Example 5
CID 162678176
cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 9918048
tert-butyl (2R)-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
CID 59880959
propan-2-yl (2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
CID 59884639
propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
CID 59884706
tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
CID 71176348
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]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane;trihydrochloride
CID 157513838
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]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;trihydrochloride
CID 158295691
tert-butyl 9-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidin-1-yl]propyl]-6-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 171811829
cyclohexyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
CID 9852724
tert-butyl (2R)-4-(13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxylate
CID 9874119

Frequently Asked Questions

What is the IUPAC name of 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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?
The IUPAC name of 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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 90762721) is 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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.
What is the SMILES notation for 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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?
The canonical SMILES for 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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 is CC(C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.Cn1cncc1C(N=[N+]=[N-])C1=Cc2cccnc2C(N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.
What is the InChIKey of 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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?
The InChIKey is OLJAFUQRNCESGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O2.C28H31ClN8O2/c1-19(25-17-31-18-33(25)5)23-15-20-7-6-10-32-26(20)27(22-9-8-21(30)16-24(22)23)34-11-13-35(14-12-34)28(36)37-29(2,3)4;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/h6-10,15-19,27H,11-14H2,1-5H3;5-9,14-17,25-26H,10-13H2,1-4H3.
What are the key properties of 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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-[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-[13-chloro-10-[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 has a molecular weight of 1067.14 g/mol, XLogP of 11.78, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]piperazine-1-carboxylate;tert-butyl 4-[13-chloro-10-[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 is sourced from PubChem (CID 90762721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).