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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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

C59H65ClN12O6 — CID 90725724

About 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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

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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 90725724) has the molecular formula C59H65ClN12O6 and a molecular weight of 1073.70 g/mol. Its IUPAC name is 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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: 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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: 90725724
• Molecular Formula: C59H65ClN12O6
• Molecular Weight: 1073.70 g/mol
• Exact Mass: 1072.48
• IUPAC Name: 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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: [C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(C)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/C30H34N6O3.C29H31ClN6O3/c1-20-9-10-22-23(16-20)24(30(4,38)25-18-32-19-34(25)6)17-21-8-7-11-33-26(21)27(22)35-12-14-36(15-13-35)28(37)39-29(2,3)31-5;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/h7-11,16-19,27,38H,12-15H2,1-4,6H3;6-10,15-18,26,38H,11-14H2,1-3,5H3/t27-,30-;26-,29+/m00/s1
• InChIKey: GFMWNIMFUMIQHE-FHORGDAQSA-N
• XLogP: 9.11
• TPSA: 176.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.70
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 90725724) is 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 [C-]#[N+]C(C)(C)OC(=O)N1CCN([C@H]2c3ccc(C)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 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 GFMWNIMFUMIQHE-FHORGDAQSA-N. The full InChI is InChI=1S/C30H34N6O3.C29H31ClN6O3/c1-20-9-10-22-23(16-20)24(30(4,38)25-18-32-19-34(25)6)17-21-8-7-11-33-26(21)27(22)35-12-14-36(15-13-35)28(37)39-29(2,3)31-5;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/h7-11,16-19,27,38H,12-15H2,1-4,6H3;6-10,15-18,26,38H,11-14H2,1-3,5H3/t27-,30-;26-,29+/m00/s1.

What are the key properties of 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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?

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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 1073.70 g/mol, XLogP of 9.11, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-10-[(1S)-1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-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 90725724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).