N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate

C58H73BrN16O4 — CID 159877451

About N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate

N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate (PubChem CID 159877451) has the molecular formula C58H73BrN16O4 and a molecular weight of 1138.23 g/mol. Its IUPAC name is N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate.

Molecular Properties

• Compound Name: N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate
• PubChem CID: 159877451
• Molecular Formula: C58H73BrN16O4
• Molecular Weight: 1138.23 g/mol
• Exact Mass: 1136.52
• IUPAC Name: N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Br)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1
• InChI: InChI=1S/C29H36N8O2.C20H19BrN6.C9H18N2O2/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;1-12-8-13(21)9-23-18(12)25-20-24-10-16-15-6-7-22-11-17(15)27(19(16)26-20)14-4-2-3-5-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h9-10,15-18,20H,5-8,11-14H2,1-4H3,(H,31,32,33,34);6-11,14H,2-5H2,1H3,(H,23,24,25,26);10H,4-7H2,1-3H3
• InChIKey: NTCAWUXWNJRKQS-UHFFFAOYSA-N
• XLogP: 11.73
• TPSA: 211.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.23
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate?

The IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate (CID 159877451) is N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate.

What is the SMILES notation for N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate?

The canonical SMILES for N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.Cc1cc(Br)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cnc1Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.

What is the InChIKey of N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate?

The InChIKey is NTCAWUXWNJRKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2.C20H19BrN6.C9H18N2O2/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;1-12-8-13(21)9-23-18(12)25-20-24-10-16-15-6-7-22-11-17(15)27(19(16)26-20)14-4-2-3-5-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h9-10,15-18,20H,5-8,11-14H2,1-4H3,(H,31,32,33,34);6-11,14H,2-5H2,1H3,(H,23,24,25,26);10H,4-7H2,1-3H3.

What are the key properties of N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate?

N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate has a molecular weight of 1138.23 g/mol, XLogP of 11.73, 7 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-3-methyl-2-pyridinyl)-8-cyclopentyl-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;tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 159877451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).