tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate

C48H65BrN4O12 — CID 160991672

About tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate

tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate (PubChem CID 160991672) has the molecular formula C48H65BrN4O12 and a molecular weight of 969.97 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
• PubChem CID: 160991672
• Molecular Formula: C48H65BrN4O12
• Molecular Weight: 969.97 g/mol
• Exact Mass: 968.38
• IUPAC Name: tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate
• SMILES: CCOC(=O)c1cn2c(cc1=O)-c1nc(OC)c(OCCCOC)cc1C[C@H]2C(C)C.COCCCOc1cc(C[C@@H](C(C)C)n2ccc(=O)c(C(=O)OC(C)(C)C)c2)c(Br)nc1OC
• InChI: InChI=1S/C25H35BrN2O6.C23H30N2O6/c1-16(2)19(28-10-9-20(29)18(15-28)24(30)34-25(3,4)5)13-17-14-21(33-12-8-11-31-6)23(32-7)27-22(17)26;1-6-30-23(27)16-13-25-17(14(2)3)10-15-11-20(31-9-7-8-28-4)22(29-5)24-21(15)18(25)12-19(16)26/h9-10,14-16,19H,8,11-13H2,1-7H3;11-14,17H,6-10H2,1-5H3/t19-;17-/m00/s1
• InChIKey: TUSCCVSSLISGJG-LCYKAAMYSA-N
• XLogP: 8.09
• TPSA: 177.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.97
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?

The IUPAC name of tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate (CID 160991672) is tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate.

What is the SMILES notation for tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?

The canonical SMILES for tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1nc(OC)c(OCCCOC)cc1C[C@H]2C(C)C.COCCCOc1cc(C[C@@H](C(C)C)n2ccc(=O)c(C(=O)OC(C)(C)C)c2)c(Br)nc1OC.

What is the InChIKey of tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?

The InChIKey is TUSCCVSSLISGJG-LCYKAAMYSA-N. The full InChI is InChI=1S/C25H35BrN2O6.C23H30N2O6/c1-16(2)19(28-10-9-20(29)18(15-28)24(30)34-25(3,4)5)13-17-14-21(33-12-8-11-31-6)23(32-7)27-22(17)26;1-6-30-23(27)16-13-25-17(14(2)3)10-15-11-20(31-9-7-8-28-4)22(29-5)24-21(15)18(25)12-19(16)26/h9-10,14-16,19H,8,11-13H2,1-7H3;11-14,17H,6-10H2,1-5H3/t19-;17-/m00/s1.

What are the key properties of tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate?

tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate has a molecular weight of 969.97 g/mol, XLogP of 8.09, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(2S)-1-[2-bromo-6-methoxy-5-(3-methoxypropoxy)-3-pyridinyl]-3-methylbutan-2-yl]-4-oxopyridine-3-carboxylate;ethyl (6S)-2-methoxy-3-(3-methoxypropoxy)-10-oxo-6-propan-2-yl-5,6-dihydropyrido[1,2-h][1,7]naphthyridine-9-carboxylate is sourced from PubChem (CID 160991672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).