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

C45H53Cl2N11O2 — CID 158159573

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

tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 158159573) has the molecular formula C45H53Cl2N11O2 and a molecular weight of 850.90 g/mol. Its IUPAC name is tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-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 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 158159573
• Molecular Formula: C45H53Cl2N11O2
• Molecular Weight: 850.90 g/mol
• Exact Mass: 849.38
• IUPAC Name: tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-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)N1CCc2cc(Cl)ncc2C1.CC1CCC(n2c3cnccc3c3cnc(Nc4cc5c(cn4)CNCC5)nc32)CC1.Clc1cc2c(cn1)CNCC2
• InChI: InChI=1S/C24H27N7.C13H17ClN2O2.C8H9ClN2/c1-15-2-4-18(5-3-15)31-21-14-26-9-7-19(21)20-13-28-24(30-23(20)31)29-22-10-16-6-8-25-11-17(16)12-27-22;1-13(2,3)18-12(17)16-5-4-9-6-11(14)15-7-10(9)8-16;9-8-3-6-1-2-10-4-7(6)5-11-8/h7,9-10,12-15,18,25H,2-6,8,11H2,1H3,(H,27,28,29,30);6-7H,4-5,8H2,1-3H3;3,5,10H,1-2,4H2
• InChIKey: FWCJZJVNQVBNKF-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.90
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-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 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 158159573) is tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-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 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-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 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-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)N1CCc2cc(Cl)ncc2C1.CC1CCC(n2c3cnccc3c3cnc(Nc4cc5c(cn4)CNCC5)nc32)CC1.Clc1cc2c(cn1)CNCC2.

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

The InChIKey is FWCJZJVNQVBNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7.C13H17ClN2O2.C8H9ClN2/c1-15-2-4-18(5-3-15)31-21-14-26-9-7-19(21)20-13-28-24(30-23(20)31)29-22-10-16-6-8-25-11-17(16)12-27-22;1-13(2,3)18-12(17)16-5-4-9-6-11(14)15-7-10(9)8-16;9-8-3-6-1-2-10-4-7(6)5-11-8/h7,9-10,12-15,18,25H,2-6,8,11H2,1H3,(H,27,28,29,30);6-7H,4-5,8H2,1-3H3;3,5,10H,1-2,4H2.

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

tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-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 850.90 g/mol, XLogP of 8.92, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate;6-chloro-1,2,3,4-tetrahydro-2,7-naphthyridine;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-2,7-naphthyridin-3-yl)-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 158159573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).