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

C28H37BrClFN4O6 — CID 156809254

IUPAC1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate
SMILESCONc1c(OCC2CCCN2C)nc2c(F)c(Br)c(Cl)cc2c1C1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H37BrClFN4O6/c1-27(2,3)41-26(37)35-12-9-28(10-13-35,25(36)38-5)19-17-14-18(30)20(29)21(31)22(17)32-24(23(19)33-39-6)40-15-16-8-7-11-34(16)4/h14,16,33H,7-13,15H2,1-6H3
InChIKeyFXOZXBCEMHZYPB-UHFFFAOYSA-N
MW659.98 g/mol
LogP5.68
Rot. Bonds7

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

1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate (PubChem CID 156809254) has the molecular formula C28H37BrClFN4O6 and a molecular weight of 659.98 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate
PubChem CID156809254
Molecular FormulaC28H37BrClFN4O6
Molecular Weight659.98 g/mol
Exact Mass658.16
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate
SMILESCONc1c(OCC2CCCN2C)nc2c(F)c(Br)c(Cl)cc2c1C1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H37BrClFN4O6/c1-27(2,3)41-26(37)35-12-9-28(10-13-35,25(36)38-5)19-17-14-18(30)20(29)21(31)22(17)32-24(23(19)33-39-6)40-15-16-8-7-11-34(16)4/h14,16,33H,7-13,15H2,1-6H3
InChIKeyFXOZXBCEMHZYPB-UHFFFAOYSA-N
XLogP5.68
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.98
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate (CID 156809254) is 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate is CONc1c(OCC2CCCN2C)nc2c(F)c(Br)c(Cl)cc2c1C1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate?
The InChIKey is FXOZXBCEMHZYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrClFN4O6/c1-27(2,3)41-26(37)35-12-9-28(10-13-35,25(36)38-5)19-17-14-18(30)20(29)21(31)22(17)32-24(23(19)33-39-6)40-15-16-8-7-11-34(16)4/h14,16,33H,7-13,15H2,1-6H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate has a molecular weight of 659.98 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[7-bromo-6-chloro-8-fluoro-3-(methoxyamino)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-4-yl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 156809254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).