bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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

C100H114Cl3N15O10 — CID 160894718

About bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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

bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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 (PubChem CID 160894718) has the molecular formula C100H114Cl3N15O10 and a molecular weight of 1792.47 g/mol. Its IUPAC name is bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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.

Molecular Properties

• Compound Name: bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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
• PubChem CID: 160894718
• Molecular Formula: C100H114Cl3N15O10
• Molecular Weight: 1792.47 g/mol
• Exact Mass: 1789.79
• IUPAC Name: bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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
• SMILES: Cn1cncc1C(NC(=O)C1CC1)C1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(NC(=O)C1CC1)C1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](C2CCN(C(=O)OC3(C)CC3)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C34H38ClN5O4.2C33H38ClN5O3/c1-33(10-11-33)43-31(41)38-30(27-19-36-20-39(27)3)26-17-22-5-4-14-37-29(22)28(24-7-6-23(35)18-25(24)26)21-8-15-40(16-9-21)32(42)44-34(2)12-13-34;2*1-33(2,3)42-32(41)39-14-11-20(12-15-39)28-24-10-9-23(34)17-25(24)26(16-22-6-5-13-36-29(22)28)30(27-18-35-19-38(27)4)37-31(40)21-7-8-21/h4-7,14,17-21,28,30H,8-13,15-16H2,1-3H3,(H,38,41);2*5-6,9-10,13,16-21,28,30H,7-8,11-12,14-15H2,1-4H3,(H,37,40)/t28-,30+;;/m0../s1
• InChIKey: SOSIPBGUSAGGQR-BPRBKGJTSA-N
• XLogP: 19.61
• TPSA: 277.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.47
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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?

The IUPAC name of bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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 (CID 160894718) is bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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.

What is the SMILES notation for bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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?

The canonical SMILES for bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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 is Cn1cncc1C(NC(=O)C1CC1)C1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1C(NC(=O)C1CC1)C1=Cc2cccnc2C(C2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21.Cn1cncc1[C@H](NC(=O)OC1(C)CC1)C1=Cc2cccnc2[C@@H](C2CCN(C(=O)OC3(C)CC3)CC2)c2ccc(Cl)cc21.

What is the InChIKey of bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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?

The InChIKey is SOSIPBGUSAGGQR-BPRBKGJTSA-N. The full InChI is InChI=1S/C34H38ClN5O4.2C33H38ClN5O3/c1-33(10-11-33)43-31(41)38-30(27-19-36-20-39(27)3)26-17-22-5-4-14-37-29(22)28(24-7-6-23(35)18-25(24)26)21-8-15-40(16-9-21)32(42)44-34(2)12-13-34;2*1-33(2,3)42-32(41)39-14-11-20(12-15-39)28-24-10-9-23(34)17-25(24)26(16-22-6-5-13-36-29(22)28)30(27-18-35-19-38(27)4)37-31(40)21-7-8-21/h4-7,14,17-21,28,30H,8-13,15-16H2,1-3H3,(H,38,41);2*5-6,9-10,13,16-21,28,30H,7-8,11-12,14-15H2,1-4H3,(H,37,40)/t28-,30+;;/m0../s1.

What are the key properties of bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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?

bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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 has a molecular weight of 1792.47 g/mol, XLogP of 19.61, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 4-[13-chloro-10-[(cyclopropanecarbonylamino)-(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);(1-methylcyclopropyl) 4-[(2S)-13-chloro-10-[(R)-[(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 is sourced from PubChem (CID 160894718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).