tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C76H86ClN21O4 — CID 158120412

About tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 158120412) has the molecular formula C76H86ClN21O4 and a molecular weight of 1393.12 g/mol. Its IUPAC name is tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 158120412
• Molecular Formula: C76H86ClN21O4
• Molecular Weight: 1393.12 g/mol
• Exact Mass: 1391.69
• IUPAC Name: tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1.CC(C)(C)OC(=O)N1CCc2nc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)ccc2C1.Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.c1cc2c3cnc(Nc4ccc5c(n4)CCNC5)nc3n(C3CCCC3)c2cn1
• InChI: InChI=1S/C27H31N7O2.C22H23N7.C14H15N5.C13H17ClN2O2/c1-27(2,3)36-26(35)33-13-11-21-17(16-33)8-9-23(30-21)31-25-29-14-20-19-10-12-28-15-22(19)34(24(20)32-25)18-6-4-5-7-18;1-2-4-15(3-1)29-19-13-24-9-7-16(19)17-12-25-22(28-21(17)29)27-20-6-5-14-11-23-10-8-18(14)26-20;15-14-17-7-11-10-5-6-16-8-12(10)19(13(11)18-14)9-3-1-2-4-9;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10/h8-10,12,14-15,18H,4-7,11,13,16H2,1-3H3,(H,29,30,31,32);5-7,9,12-13,15,23H,1-4,8,10-11H2,(H,25,26,27,28);5-9H,1-4H2,(H2,15,17,18);4-5H,6-8H2,1-3H3
• InChIKey: FRNPJAOSUXUWOT-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 290.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.12
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 158120412) is tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1.CC(C)(C)OC(=O)N1CCc2nc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)ccc2C1.Nc1ncc2c3ccncc3n(C3CCCC3)c2n1.c1cc2c3cnc(Nc4ccc5c(n4)CCNC5)nc3n(C3CCCC3)c2cn1.

What is the InChIKey of tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The InChIKey is FRNPJAOSUXUWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2.C22H23N7.C14H15N5.C13H17ClN2O2/c1-27(2,3)36-26(35)33-13-11-21-17(16-33)8-9-23(30-21)31-25-29-14-20-19-10-12-28-15-22(19)34(24(20)32-25)18-6-4-5-7-18;1-2-4-15(3-1)29-19-13-24-9-7-16(19)17-12-25-22(28-21(17)29)27-20-6-5-14-11-23-10-8-18(14)26-20;15-14-17-7-11-10-5-6-16-8-12(10)19(13(11)18-14)9-3-1-2-4-9;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10/h8-10,12,14-15,18H,4-7,11,13,16H2,1-3H3,(H,29,30,31,32);5-7,9,12-13,15,23H,1-4,8,10-11H2,(H,25,26,27,28);5-9H,1-4H2,(H2,15,17,18);4-5H,6-8H2,1-3H3.

What are the key properties of tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-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 1393.12 g/mol, XLogP of 15.11, 7 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[(8-cyclopentyl-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;8-cyclopentyl-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;8-cyclopentyl-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 158120412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).