tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C62H76F3N13O7S — CID 158644790

About tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 158644790) has the molecular formula C62H76F3N13O7S and a molecular weight of 1204.43 g/mol. Its IUPAC name is tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-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 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 158644790
• Molecular Formula: C62H76F3N13O7S
• Molecular Weight: 1204.43 g/mol
• Exact Mass: 1203.57
• IUPAC Name: tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)C(C)CN(C(=O)OC(C)(C)C)C5)nc32)CC1.CC1CN(C(=O)OC(C)(C)C)Cc2ccc(OS(=O)(=O)C(F)(F)F)cc21
• InChI: InChI=1S/C30H37N7O2.C16H20F3NO5S.C16H19N5/c1-18-6-9-21(10-7-18)37-24-15-31-13-12-22(24)23-14-32-28(35-27(23)37)34-25-11-8-20-17-36(16-19(2)26(20)33-25)29(38)39-30(3,4)5;1-10-8-20(14(21)24-15(2,3)4)9-11-5-6-12(7-13(10)11)25-26(22,23)16(17,18)19;1-10-2-4-11(5-3-10)21-14-9-18-7-6-12(14)13-8-19-16(17)20-15(13)21/h8,11-15,18-19,21H,6-7,9-10,16-17H2,1-5H3,(H,32,33,34,35);5-7,10H,8-9H2,1-4H3;6-11H,2-5H2,1H3,(H2,17,19,20)
• InChIKey: IAVFBNPCRYJXBN-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 240.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.43
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-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 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 158644790) is tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-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 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-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 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)C(C)CN(C(=O)OC(C)(C)C)C5)nc32)CC1.CC1CN(C(=O)OC(C)(C)C)Cc2ccc(OS(=O)(=O)C(F)(F)F)cc21.

What is the InChIKey of tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The InChIKey is IAVFBNPCRYJXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2.C16H20F3NO5S.C16H19N5/c1-18-6-9-21(10-7-18)37-24-15-31-13-12-22(24)23-14-32-28(35-27(23)37)34-25-11-8-20-17-36(16-19(2)26(20)33-25)29(38)39-30(3,4)5;1-10-8-20(14(21)24-15(2,3)4)9-11-5-6-12(7-13(10)11)25-26(22,23)16(17,18)19;1-10-2-4-11(5-3-10)21-14-9-18-7-6-12(14)13-8-19-16(17)20-15(13)21/h8,11-15,18-19,21H,6-7,9-10,16-17H2,1-5H3,(H,32,33,34,35);5-7,10H,8-9H2,1-4H3;6-11H,2-5H2,1H3,(H2,17,19,20).

What are the key properties of tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-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 1204.43 g/mol, XLogP of 13.81, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-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 158644790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).