tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid

C54H63Cl2F3N16O4 — CID 161288932

About tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid

tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid (PubChem CID 161288932) has the molecular formula C54H63Cl2F3N16O4 and a molecular weight of 1128.11 g/mol. Its IUPAC name is tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid
• PubChem CID: 161288932
• Molecular Formula: C54H63Cl2F3N16O4
• Molecular Weight: 1128.11 g/mol
• Exact Mass: 1126.45
• IUPAC Name: tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.ClCCl.O=C(O)C(F)(F)F.c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1
• InChI: InChI=1S/C28H34N8O2.C23H26N8.C2HF3O2.CH2Cl2/c1-28(2,3)38-27(37)35-14-12-34(13-15-35)20-8-9-24(30-16-20)32-26-31-17-22-21-10-11-29-18-23(21)36(25(22)33-26)19-6-4-5-7-19;1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30;3-2(4,5)1(6)7;2-1-3/h8-11,16-19H,4-7,12-15H2,1-3H3,(H,30,31,32,33);5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29);(H,6,7);1H2
• InChIKey: MIFYXMVEUWFRQP-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 222.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.11
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid (CID 161288932) is tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.ClCCl.O=C(O)C(F)(F)F.c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2cn1.

What is the InChIKey of tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid?

The InChIKey is MIFYXMVEUWFRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O2.C23H26N8.C2HF3O2.CH2Cl2/c1-28(2,3)38-27(37)35-14-12-34(13-15-35)20-8-9-24(30-16-20)32-26-31-17-22-21-10-11-29-18-23(21)36(25(22)33-26)19-6-4-5-7-19;1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30;3-2(4,5)1(6)7;2-1-3/h8-11,16-19H,4-7,12-15H2,1-3H3,(H,30,31,32,33);5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29);(H,6,7);1H2.

What are the key properties of tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid?

tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid has a molecular weight of 1128.11 g/mol, XLogP of 10.99, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;dichloromethane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161288932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).