(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane

C108H118Cl6N32O6 — CID 158133892

IUPAC(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane
SMILESClCCl.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.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](N2CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/3C28H31ClN8O2.C23H23ClN8.CH2Cl2/c3*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;1-31-14-27-13-20(31)22(29-30-25)19-11-15-3-2-6-28-21(15)23(32-9-7-26-8-10-32)17-5-4-16(24)12-18(17)19;2-1-3/h3*5-9,14-17,25-26H,10-13H2,1-4H3;2-6,11-14,22-23,26H,7-10H2,1H3;1H2/t3*25?,26-;22?,23-;/m0000./s1
InChIKeyFTCMIBUPXIEXTQ-KWRWHREHSA-N
MW2173.07 g/mol
LogP23.84
Rot. Bonds16

About (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane

(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane (PubChem CID 158133892) has the molecular formula C108H118Cl6N32O6 and a molecular weight of 2173.07 g/mol. Its IUPAC name is (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane.

Molecular Properties

Compound Name(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane
PubChem CID158133892
Molecular FormulaC108H118Cl6N32O6
Molecular Weight2173.07 g/mol
Exact Mass2168.80
IUPAC Name(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane
SMILESClCCl.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.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](N2CCNCC2)c2ccc(Cl)cc21
InChIInChI=1S/3C28H31ClN8O2.C23H23ClN8.CH2Cl2/c3*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;1-31-14-27-13-20(31)22(29-30-25)19-11-15-3-2-6-28-21(15)23(32-9-7-26-8-10-32)17-5-4-16(24)12-18(17)19;2-1-3/h3*5-9,14-17,25-26H,10-13H2,1-4H3;2-6,11-14,22-23,26H,7-10H2,1H3;1H2/t3*25?,26-;22?,23-;/m0000./s1
InChIKeyFTCMIBUPXIEXTQ-KWRWHREHSA-N
XLogP23.84
TPSA431.49 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds16
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002173.07
LogP ≤ 523.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane?
The IUPAC name of (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane (CID 158133892) is (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane.
What is the SMILES notation for (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane?
The canonical SMILES for (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane is ClCCl.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.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](N2CCNCC2)c2ccc(Cl)cc21.
What is the InChIKey of (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane?
The InChIKey is FTCMIBUPXIEXTQ-KWRWHREHSA-N. The full InChI is InChI=1S/3C28H31ClN8O2.C23H23ClN8.CH2Cl2/c3*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;1-31-14-27-13-20(31)22(29-30-25)19-11-15-3-2-6-28-21(15)23(32-9-7-26-8-10-32)17-5-4-16(24)12-18(17)19;2-1-3/h3*5-9,14-17,25-26H,10-13H2,1-4H3;2-6,11-14,22-23,26H,7-10H2,1H3;1H2/t3*25?,26-;22?,23-;/m0000./s1.
What are the key properties of (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane?
(2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane has a molecular weight of 2173.07 g/mol, XLogP of 23.84, 16 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[azido-(3-methylimidazol-4-yl)methyl]-13-chloro-2-piperazin-1-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;tris(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);dichloromethane is sourced from PubChem (CID 158133892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).