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

C29H36N8O2 — CID 70995821

About 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

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 (PubChem CID 70995821) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70995821
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: 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
• SMILES: Cc1ccc2c(c1)C(C(N=[N+]=[N-])C1CN=CN1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C29H36N8O2/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/h6-10,15-16,18,24,26-27H,11-14,17H2,1-5H3/t24?,26?,27-/m0/s1
• InChIKey: FQHBFMPECXZQKB-SDMRFKEVSA-N
• XLogP: 4.91
• TPSA: 110.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1ccc2c(c1)C(C(N=[N+]=[N-])C1CN=CN1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 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?

The InChIKey is FQHBFMPECXZQKB-SDMRFKEVSA-N. The full InChI is InChI=1S/C29H36N8O2/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/h6-10,15-16,18,24,26-27H,11-14,17H2,1-5H3/t24?,26?,27-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 528.66 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 70995821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).