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

C₅₉H₇₅ClN₁₄O₄ — CID 158149921

About Tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 158149921) has the molecular formula C₅₉H₇₅ClN₁₄O₄ and a molecular weight of 1079.80 g/mol. Its IUPAC name is tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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: 158149921
• Molecular Formula: C₅₉H₇₅ClN₁₄O₄
• Molecular Weight: 1079.80 g/mol
• Exact Mass: 1078.58
• IUPAC Name: tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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: C.CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1.CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)nc32)CC1
• InChI: InChI=1S/C29H35N7O2.C16H19N5.C13H17ClN2O2.CH4/c1-18-5-8-20(9-6-18)36-24-16-30-13-11-21(24)22-15-31-27(34-26(22)36)33-25-10-7-19-17-35(14-12-23(19)32-25)28(37)38-29(2,3)4;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;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10;/h7,10-11,13,15-16,18,20H,5-6,8-9,12,14,17H2,1-4H3,(H,31,32,33,34);6-11H,2-5H2,1H3,(H2,17,19,20);4-5H,6-8H2,1-3H3;1H4
• InChIKey: FUZCOXHOCGWFQF-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 210.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.80
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-(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;methane;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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 158149921) is tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 C.CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1.CC1CCC(n2c3cnccc3c3cnc(N)nc32)CC1.CC1CCC(n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)OC(C)(C)C)C5)nc32)CC1.

What is the InChIKey of Tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 FUZCOXHOCGWFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2.C16H19N5.C13H17ClN2O2.CH4/c1-18-5-8-20(9-6-18)36-24-16-30-13-11-21(24)22-15-31-27(34-26(22)36)33-25-10-7-19-17-35(14-12-23(19)32-25)28(37)38-29(2,3)4;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;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10;/h7,10-11,13,15-16,18,20H,5-6,8-9,12,14,17H2,1-4H3,(H,31,32,33,34);6-11H,2-5H2,1H3,(H2,17,19,20);4-5H,6-8H2,1-3H3;1H4.

What are the key properties of Tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 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;methane;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 1079.80 g/mol, XLogP of 13.14, 4 rotatable bonds, 2 hydrogen bond donors, and 16 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-(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;methane;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 158149921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158149921 — identifiers, structure, computed properties (public domain)

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