ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate

C23H35BrN2O5Si — CID 131740166

About ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 131740166) has the molecular formula C23H35BrN2O5Si and a molecular weight of 527.53 g/mol. Its IUPAC name is ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 131740166
• Molecular Formula: C23H35BrN2O5Si
• Molecular Weight: 527.53 g/mol
• Exact Mass: 526.15
• IUPAC Name: ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[SiH2]C(C)(C)C)c2nc(OC)c(Br)cc2c1=O
• InChI: InChI=1S/C23H35BrN2O5Si/c1-10-30-21(28)15-12-26(18(13(2)3)23(7,8)31-32-22(4,5)6)19-14(17(15)27)11-16(24)20(25-19)29-9/h11-13,18H,10,32H2,1-9H3/t18-/m0/s1
• InChIKey: MANKBLJARBEFTH-SFHVURJKSA-N
• XLogP: 4.64
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate (CID 131740166) is ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn([C@@H](C(C)C)C(C)(C)O[SiH2]C(C)(C)C)c2nc(OC)c(Br)cc2c1=O.

What is the InChIKey of ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is MANKBLJARBEFTH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H35BrN2O5Si/c1-10-30-21(28)15-12-26(18(13(2)3)23(7,8)31-32-22(4,5)6)19-14(17(15)27)11-16(24)20(25-19)29-9/h11-13,18H,10,32H2,1-9H3/t18-/m0/s1.

What are the key properties of ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 527.53 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-bromo-1-[(3S)-2-tert-butylsilyloxy-2,4-dimethylpentan-3-yl]-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 131740166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).