propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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

C84H97Cl2N15O9 — CID 91147795

About propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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

propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 91147795) has the molecular formula C84H97Cl2N15O9 and a molecular weight of 1531.70 g/mol. Its IUPAC name is propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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: propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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: 91147795
• Molecular Formula: C84H97Cl2N15O9
• Molecular Weight: 1531.70 g/mol
• Exact Mass: 1529.70
• IUPAC Name: propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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: CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(C)(O)c3cnc[nH]3)=Cc3cccnc32)CC1.CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@](C)(O)c3cncn3C)=Cc3cccnc32)CC1.Cc1ccc2c(c1)C([C@](C)(O)c1cncn1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)C)CC1
• InChI: InChI=1S/C29H35N5O3.C28H32ClN5O3.C27H30ClN5O3/c1-19(2)37-28(35)34-13-11-33(12-14-34)27-22-9-8-20(3)15-23(22)24(16-21-7-6-10-31-26(21)27)29(4,36)25-17-30-18-32(25)5;1-18(2)37-27(35)34-12-10-33(11-13-34)26-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)26)28(3,36)24-16-30-17-32(24)4;1-17(2)36-26(34)33-11-9-32(10-12-33)25-20-7-6-19(28)14-21(20)22(13-18-5-4-8-30-24(18)25)27(3,35)23-15-29-16-31-23/h6-10,15-19,27,36H,11-14H2,1-5H3;5-9,14-18,26,36H,10-13H2,1-4H3;4-8,13-17,25,35H,9-12H2,1-3H3,(H,29,31)/t27-,29-;26-,28+;25-,27?/m000/s1
• InChIKey: XSFGBGAGMZPORL-QHVSBYJNSA-N
• XLogP: 13.09
• TPSA: 262.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.70
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 91147795) is propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(C)(O)c3cnc[nH]3)=Cc3cccnc32)CC1.CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C([C@@](C)(O)c3cncn3C)=Cc3cccnc32)CC1.Cc1ccc2c(c1)C([C@](C)(O)c1cncn1C)=Cc1cccnc1[C@H]2N1CCN(C(=O)OC(C)C)CC1.

What is the InChIKey of propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 XSFGBGAGMZPORL-QHVSBYJNSA-N. The full InChI is InChI=1S/C29H35N5O3.C28H32ClN5O3.C27H30ClN5O3/c1-19(2)37-28(35)34-13-11-33(12-14-34)27-22-9-8-20(3)15-23(22)24(16-21-7-6-10-31-26(21)27)29(4,36)25-17-30-18-32(25)5;1-18(2)37-27(35)34-12-10-33(11-13-34)26-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)26)28(3,36)24-16-30-17-32(24)4;1-17(2)36-26(34)33-11-9-32(10-12-33)25-20-7-6-19(28)14-21(20)22(13-18-5-4-8-30-24(18)25)27(3,35)23-15-29-16-31-23/h6-10,15-19,27,36H,11-14H2,1-5H3;5-9,14-18,26,36H,10-13H2,1-4H3;4-8,13-17,25,35H,9-12H2,1-3H3,(H,29,31)/t27-,29-;26-,28+;25-,27?/m000/s1.

What are the key properties of propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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?

propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 1531.70 g/mol, XLogP of 13.09, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(2S)-13-chloro-10-[1-hydroxy-1-(1H-imidazol-5-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;propan-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;propan-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 91147795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).