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

C₄₆H₅₇Cl₂N₁₁O₂ — CID 158823076

About Tert-butyl 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)-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-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 158823076) has the molecular formula C₄₆H₅₇Cl₂N₁₁O₂ and a molecular weight of 866.94 g/mol. Its IUPAC name is tert-butyl 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-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 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 158823076
• Molecular Formula: C₄₆H₅₇Cl₂N₁₁O₂
• Molecular Weight: 866.94 g/mol
• Exact Mass: 865.41
• IUPAC Name: tert-butyl 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: C.CC(C)(C)OC(=O)N1CCc2ccc(Cl)nc2C1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CNCC5)nc32)CC1.Clc1ccc2c(n1)CNCC2
• InChI: InChI=1S/C24H27N7.C13H17ClN2O2.C8H9ClN2.CH4/c1-15-2-5-17(6-3-15)31-21-14-26-11-9-18(21)19-12-27-24(30-23(19)31)29-22-7-4-16-8-10-25-13-20(16)28-22;1-13(2,3)18-12(17)16-7-6-9-4-5-11(14)15-10(9)8-16;9-8-2-1-6-3-4-10-5-7(6)11-8;/h4,7,9,11-12,14-15,17,25H,2-3,5-6,8,10,13H2,1H3,(H,27,28,29,30);4-5H,6-8H2,1-3H3;1-2,10H,3-5H2;1H4
• InChIKey: IWCOZUMUWUSPJV-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.94
LogP ≤ 5	9.56
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 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-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 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 158823076) is tert-butyl 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-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 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-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 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is C.CC(C)(C)OC(=O)N1CCc2ccc(Cl)nc2C1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CNCC5)nc32)CC1.Clc1ccc2c(n1)CNCC2.

What is the InChIKey of Tert-butyl 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-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 IWCOZUMUWUSPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7.C13H17ClN2O2.C8H9ClN2.CH4/c1-15-2-5-17(6-3-15)31-21-14-26-11-9-18(21)19-12-27-24(30-23(19)31)29-22-7-4-16-8-10-25-13-20(16)28-22;1-13(2,3)18-12(17)16-7-6-9-4-5-11(14)15-10(9)8-16;9-8-2-1-6-3-4-10-5-7(6)11-8;/h4,7,9,11-12,14-15,17,25H,2-3,5-6,8,10,13H2,1H3,(H,27,28,29,30);4-5H,6-8H2,1-3H3;1-2,10H,3-5H2;1H4.

What are the key properties of Tert-butyl 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-yl)-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-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-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 866.94 g/mol, XLogP of 9.56, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-chloro-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;2-chloro-5,6,7,8-tetrahydro-1,7-naphthyridine;methane;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,7-naphthyridin-2-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 158823076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158823076 — identifiers, structure, computed properties (public domain)

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