tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine

C56H71ClN14O4 — CID 159613584

About tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine

tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine (PubChem CID 159613584) has the molecular formula C56H71ClN14O4 and a molecular weight of 1039.73 g/mol. Its IUPAC name is tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine
• PubChem CID: 159613584
• Molecular Formula: C56H71ClN14O4
• Molecular Weight: 1039.73 g/mol
• Exact Mass: 1038.55
• IUPAC Name: tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine
• SMILES: C.CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1.COc1cc2c3cnc(N)nc3n(C3CCC(C)CC3)c2cn1.COc1cc2c3cnc(Nc4ccc5c(n4)CCNC5)nc3n(C3CCC(C)CC3)c2cn1
• InChI: InChI=1S/C25H29N7O.C17H21N5O.C13H17ClN2O2.CH4/c1-15-3-6-17(7-4-15)32-21-14-27-23(33-2)11-18(21)19-13-28-25(31-24(19)32)30-22-8-5-16-12-26-10-9-20(16)29-22;1-10-3-5-11(6-4-10)22-14-9-19-15(23-2)7-12(14)13-8-20-17(18)21-16(13)22;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10;/h5,8,11,13-15,17,26H,3-4,6-7,9-10,12H2,1-2H3,(H,28,29,30,31);7-11H,3-6H2,1-2H3,(H2,18,20,21);4-5H,6-8H2,1-3H3;1H4
• InChIKey: MMZWZGOTFNEOCO-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 211.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.73
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine?

The IUPAC name of tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine (CID 159613584) is tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine.

What is the SMILES notation for tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine?

The canonical SMILES for tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine is C.CC(C)(C)OC(=O)N1CCc2nc(Cl)ccc2C1.COc1cc2c3cnc(N)nc3n(C3CCC(C)CC3)c2cn1.COc1cc2c3cnc(Nc4ccc5c(n4)CCNC5)nc3n(C3CCC(C)CC3)c2cn1.

What is the InChIKey of tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine?

The InChIKey is MMZWZGOTFNEOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O.C17H21N5O.C13H17ClN2O2.CH4/c1-15-3-6-17(7-4-15)32-21-14-27-23(33-2)11-18(21)19-13-28-25(31-24(19)32)30-22-8-5-16-12-26-10-9-20(16)29-22;1-10-3-5-11(6-4-10)22-14-9-19-15(23-2)7-12(14)13-8-20-17(18)21-16(13)22;1-13(2,3)18-12(17)16-7-6-10-9(8-16)4-5-11(14)15-10;/h5,8,11,13-15,17,26H,3-4,6-7,9-10,12H2,1-2H3,(H,28,29,30,31);7-11H,3-6H2,1-2H3,(H2,18,20,21);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;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine?

tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine has a molecular weight of 1039.73 g/mol, XLogP of 11.51, 6 rotatable bonds, 3 hydrogen bond donors, and 17 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;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine is sourced from PubChem (CID 159613584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).