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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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

C53H64N16O2 — CID 158417913

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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 (PubChem CID 158417913) has the molecular formula C53H64N16O2 and a molecular weight of 957.20 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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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.

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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
• PubChem CID: 158417913
• Molecular Formula: C53H64N16O2
• Molecular Weight: 957.20 g/mol
• Exact Mass: 956.54
• 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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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
• SMILES: Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.Cc1cc(N2CCNCC2)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1
• InChI: InChI=1S/C29H36N8O2.C24H28N8/c1-19-15-21(35-11-13-36(14-12-35)28(38)39-29(2,3)4)16-31-25(19)33-27-32-17-23-22-9-10-30-18-24(22)37(26(23)34-27)20-7-5-6-8-20;1-16-12-18(31-10-8-25-9-11-31)13-27-22(16)29-24-28-14-20-19-6-7-26-15-21(19)32(23(20)30-24)17-4-2-3-5-17/h9-10,15-18,20H,5-8,11-14H2,1-4H3,(H,31,32,33,34);6-7,12-15,17,25H,2-5,8-11H2,1H3,(H,27,28,29,30)
• InChIKey: HACYMWXPUBHVJT-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 185.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.20
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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?

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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 (CID 158417913) 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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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.

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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?

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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 is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.Cc1cc(N2CCNCC2)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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?

The InChIKey is HACYMWXPUBHVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2.C24H28N8/c1-19-15-21(35-11-13-36(14-12-35)28(38)39-29(2,3)4)16-31-25(19)33-27-32-17-23-22-9-10-30-18-24(22)37(26(23)34-27)20-7-5-6-8-20;1-16-12-18(31-10-8-25-9-11-31)13-27-22(16)29-24-28-14-20-19-6-7-26-15-21(19)32(23(20)30-24)17-4-2-3-5-17/h9-10,15-18,20H,5-8,11-14H2,1-4H3,(H,31,32,33,34);6-7,12-15,17,25H,2-5,8-11H2,1H3,(H,27,28,29,30).

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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?

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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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 has a molecular weight of 957.20 g/mol, XLogP of 9.55, 8 rotatable bonds, 3 hydrogen bond donors, and 17 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]-5-methyl-3-pyridinyl]piperazine-1-carboxylate;8-cyclopentyl-N-(3-methyl-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 is sourced from PubChem (CID 158417913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).