1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate

C27H33BrFIN4O7 — CID 166665024

About 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate (PubChem CID 166665024) has the molecular formula C27H33BrFIN4O7 and a molecular weight of 751.39 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate
• PubChem CID: 166665024
• Molecular Formula: C27H33BrFIN4O7
• Molecular Weight: 751.39 g/mol
• Exact Mass: 750.06
• IUPAC Name: 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate
• SMILES: COC(=O)C1(c2c([N+](=O)[O-])c(OCC3CCCN3C)nc3c(F)c(Br)c(I)cc23)CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C27H33BrFIN4O7/c1-26(2,3)41-25(36)33-11-7-9-27(14-33,24(35)39-5)18-16-12-17(30)19(28)20(29)21(16)31-23(22(18)34(37)38)40-13-15-8-6-10-32(15)4/h12,15H,6-11,13-14H2,1-5H3
• InChIKey: POVBBNKLSYHJLY-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.39
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate (CID 166665024) is 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate is COC(=O)C1(c2c([N+](=O)[O-])c(OCC3CCCN3C)nc3c(F)c(Br)c(I)cc23)CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate?

The InChIKey is POVBBNKLSYHJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrFIN4O7/c1-26(2,3)41-25(36)33-11-7-9-27(14-33,24(35)39-5)18-16-12-17(30)19(28)20(29)21(16)31-23(22(18)34(37)38)40-13-15-8-6-10-32(15)4/h12,15H,6-11,13-14H2,1-5H3.

What are the key properties of 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate has a molecular weight of 751.39 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl 3-[7-bromo-8-fluoro-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-3-nitroquinolin-4-yl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 166665024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).