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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide

C63H66Cl2N12O4 — CID 161091473

About 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide

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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide (PubChem CID 161091473) has the molecular formula C63H66Cl2N12O4 and a molecular weight of 1126.21 g/mol. Its IUPAC name is 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide
• PubChem CID: 161091473
• Molecular Formula: C63H66Cl2N12O4
• Molecular Weight: 1126.21 g/mol
• Exact Mass: 1124.47
• IUPAC Name: 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)C(C(=O)Nc2cccc(Cn3ccnc3)c2)C1.O=C(Nc1cccc(Cn2ccnc2)c1)C1CNCCN1C1c2ccc(Cl)cc2CCc2cccnc21
• InChI: InChI=1S/C34H37ClN6O3.C29H29ClN6O/c1-34(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;30-23-8-9-25-22(16-23)7-6-21-4-2-10-33-27(21)28(25)36-14-12-31-17-26(36)29(37)34-24-5-1-3-20(15-24)18-35-13-11-32-19-35/h4-8,11-15,18-19,22,29,31H,9-10,16-17,20-21H2,1-3H3,(H,38,42);1-5,8-11,13,15-16,19,26,28,31H,6-7,12,14,17-18H2,(H,34,37)
• InChIKey: UHFSIGDEVOENMF-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 167.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.21
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide?

The IUPAC name of 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide (CID 161091473) is 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide.

What is the SMILES notation for 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide?

The canonical SMILES for 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)C(C(=O)Nc2cccc(Cn3ccnc3)c2)C1.O=C(Nc1cccc(Cn2ccnc2)c1)C1CNCCN1C1c2ccc(Cl)cc2CCc2cccnc21.

What is the InChIKey of 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide?

The InChIKey is UHFSIGDEVOENMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN6O3.C29H29ClN6O/c1-34(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;30-23-8-9-25-22(16-23)7-6-21-4-2-10-33-27(21)28(25)36-14-12-31-17-26(36)29(37)34-24-5-1-3-20(15-24)18-35-13-11-32-19-35/h4-8,11-15,18-19,22,29,31H,9-10,16-17,20-21H2,1-3H3,(H,38,42);1-5,8-11,13,15-16,19,26,28,31H,6-7,12,14,17-18H2,(H,34,37).

What are the key properties of 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide?

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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide has a molecular weight of 1126.21 g/mol, XLogP of 9.81, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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;1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(imidazol-1-ylmethyl)phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 161091473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).