tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C82H85Cl4N13O6 — CID 158234414

About tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 158234414) has the molecular formula C82H85Cl4N13O6 and a molecular weight of 1490.48 g/mol. Its IUPAC name is tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

• Compound Name: tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• PubChem CID: 158234414
• Molecular Formula: C82H85Cl4N13O6
• Molecular Weight: 1490.48 g/mol
• Exact Mass: 1487.55
• IUPAC Name: tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)C(C(=O)Nc2cccc(Cn3ccnc3)c2)C1.CC(C)(C)OC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)C(C(=O)Nc2cccc(Cn3ccnc3)c2)C1.Clc1ccc2c(c1)CCc1cccnc1C2Cl
• InChI: InChI=1S/2C34H37ClN6O3.C14H11Cl2N/c2*1-34(2,3)44-33(43)40-16-17-41(31-28-12-11-26(35)19-25(28)10-9-24-7-5-13-37-30(24)31)29(21-40)32(42)38-27-8-4-6-23(18-27)20-39-15-14-36-22-39;15-11-5-6-12-10(8-11)4-3-9-2-1-7-17-14(9)13(12)16/h2*4-8,11-15,18-19,22,29,31H,9-10,16-17,20-21H2,1-3H3,(H,38,42);1-2,5-8,13H,3-4H2/t29?,31-;;/m1../s1
• InChIKey: GEUANLIEVWVTBC-MKXBEABASA-N
• XLogP: 15.62
• TPSA: 198.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.48
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The IUPAC name of tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 158234414) is tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

What is the SMILES notation for tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The canonical SMILES for tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)C(C(=O)Nc2cccc(Cn3ccnc3)c2)C1.CC(C)(C)OC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)C(C(=O)Nc2cccc(Cn3ccnc3)c2)C1.Clc1ccc2c(c1)CCc1cccnc1C2Cl.

What is the InChIKey of tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The InChIKey is GEUANLIEVWVTBC-MKXBEABASA-N. The full InChI is InChI=1S/2C34H37ClN6O3.C14H11Cl2N/c2*1-34(2,3)44-33(43)40-16-17-41(31-28-12-11-26(35)19-25(28)10-9-24-7-5-13-37-30(24)31)29(21-40)32(42)38-27-8-4-6-23(18-27)20-39-15-14-36-22-39;15-11-5-6-12-10(8-11)4-3-9-2-1-7-17-14(9)13(12)16/h2*4-8,11-15,18-19,22,29,31H,9-10,16-17,20-21H2,1-3H3,(H,38,42);1-2,5-8,13H,3-4H2/t29?,31-;;/m1../s1.

What are the key properties of tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 1490.48 g/mol, XLogP of 15.62, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;tert-butyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[[3-(imidazol-1-ylmethyl)phenyl]carbamoyl]piperazine-1-carboxylate;2,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 158234414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).