4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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

C118H130Cl4N24O11 — CID 158491688

About 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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

4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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 (PubChem CID 158491688) has the molecular formula C118H130Cl4N24O11 and a molecular weight of 2202.31 g/mol. Its IUPAC name is 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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.

Molecular Properties

• Compound Name: 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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
• PubChem CID: 158491688
• Molecular Formula: C118H130Cl4N24O11
• Molecular Weight: 2202.31 g/mol
• Exact Mass: 2198.91
• IUPAC Name: 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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
• SMILES: Cn1cncc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(C)(O)c3cncn3C)=Cc3cccnc32)CC1.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@](C)(O)c3cncn3C)=Cc3cccnc32)CC1.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@](C)(O)c3cncn3C)=Cc3cccnc32)CC1
• InChI: InChI=1S/C31H37ClN6O2.3C29H31ClN6O3/c1-31(40,27-19-33-20-36(27)2)26-17-21-7-6-12-34-28(21)29(24-11-10-22(32)18-25(24)26)37-13-15-38(16-14-37)30(39)35-23-8-4-3-5-9-23;3*1-28(2,31-4)39-27(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-33-25(19)26)29(3,38)24-17-32-18-34(24)5/h6-7,10-12,17-20,23,29,40H,3-5,8-9,13-16H2,1-2H3,(H,35,39);3*6-10,15-18,26,38H,11-14H2,1-3,5H3/t29-,31?;26-,29?;26-,29+;26-,29-/m0000/s1
• InChIKey: HITUATIHLGZFIA-DUWFIKRBSA-N
• XLogP: 19.17
• TPSA: 350.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.31
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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?

The IUPAC name of 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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 (CID 158491688) is 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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.

What is the SMILES notation for 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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?

The canonical SMILES for 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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 is Cn1cncc1C(C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)NC3CCCCC3)CC2)c2ccc(Cl)cc21.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(C)(O)c3cncn3C)=Cc3cccnc32)CC1.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@](C)(O)c3cncn3C)=Cc3cccnc32)CC1.[C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@](C)(O)c3cncn3C)=Cc3cccnc32)CC1.

What is the InChIKey of 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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?

The InChIKey is HITUATIHLGZFIA-DUWFIKRBSA-N. The full InChI is InChI=1S/C31H37ClN6O2.3C29H31ClN6O3/c1-31(40,27-19-33-20-36(27)2)26-17-21-7-6-12-34-28(21)29(24-11-10-22(32)18-25(24)26)37-13-15-38(16-14-37)30(39)35-23-8-4-3-5-9-23;3*1-28(2,31-4)39-27(37)36-13-11-35(12-14-36)26-21-9-8-20(30)16-22(21)23(15-19-7-6-10-33-25(19)26)29(3,38)24-17-32-18-34(24)5/h6-7,10-12,17-20,23,29,40H,3-5,8-9,13-16H2,1-2H3,(H,35,39);3*6-10,15-18,26,38H,11-14H2,1-3,5H3/t29-,31?;26-,29?;26-,29+;26-,29-/m0000/s1.

What are the key properties of 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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?

4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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 has a molecular weight of 2202.31 g/mol, XLogP of 19.17, 16 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-13-chloro-10-[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]-N-cyclohexylpiperazine-1-carboxamide;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1R)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[(1S)-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;2-isocyanopropan-2-yl 4-[(2S)-13-chloro-10-[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 is sourced from PubChem (CID 158491688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).