tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane

C88H103Cl6N15O9 — CID 160797362

About tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane

tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane (PubChem CID 160797362) has the molecular formula C88H103Cl6N15O9 and a molecular weight of 1727.61 g/mol. Its IUPAC name is tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane.

Molecular Properties

• Compound Name: tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane
• PubChem CID: 160797362
• Molecular Formula: C88H103Cl6N15O9
• Molecular Weight: 1727.61 g/mol
• Exact Mass: 1723.62
• IUPAC Name: tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane
• SMILES: C.Cn1cncc1C(C)(O)C1=Cc2cc(Cl)ccc2[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(Cl)cc21.Cn1cncc1C(C)(O)C1=Cc2cc(Cl)ccc2[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(Cl)cc21.Cn1cncc1C(C)(O)C1=Cc2cc(Cl)ccc2[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(Cl)cc21
• InChI: InChI=1S/3C29H33Cl2N5O3.CH4/c3*1-28(2,3)39-27(37)36-10-8-35(9-11-36)26-21-7-6-19(30)12-18(21)13-23(22-14-20(31)15-33-25(22)26)29(4,38)24-16-32-17-34(24)5;/h3*6-7,12-17,26,38H,8-11H2,1-5H3;1H4/t3*26-,29?;/m000./s1
• InChIKey: SCPOMDZOMAUEDX-BCKWCMTRSA-N
• XLogP: 17.21
• TPSA: 251.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.61
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane?

The IUPAC name of tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane (CID 160797362) is tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane.

What is the SMILES notation for tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane?

The canonical SMILES for tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane is C.Cn1cncc1C(C)(O)C1=Cc2cc(Cl)ccc2[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(Cl)cc21.Cn1cncc1C(C)(O)C1=Cc2cc(Cl)ccc2[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(Cl)cc21.Cn1cncc1C(C)(O)C1=Cc2cc(Cl)ccc2[C@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ncc(Cl)cc21.

What is the InChIKey of tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane?

The InChIKey is SCPOMDZOMAUEDX-BCKWCMTRSA-N. The full InChI is InChI=1S/3C29H33Cl2N5O3.CH4/c3*1-28(2,3)39-27(37)36-10-8-35(9-11-36)26-21-7-6-19(30)12-18(21)13-23(22-14-20(31)15-33-25(22)26)29(4,38)24-16-32-17-34(24)5;/h3*6-7,12-17,26,38H,8-11H2,1-5H3;1H4/t3*26-,29?;/m000./s1.

What are the key properties of tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane?

tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane has a molecular weight of 1727.61 g/mol, XLogP of 17.21, 9 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tris(tert-butyl 4-[(2S)-6,13-dichloro-9-[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);methane is sourced from PubChem (CID 160797362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).