[7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium

C28H38BrClFN4O6+ — CID 156809253

IUPAC[7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium
SMILESCO[NH2+]c1c(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/p+1
InChIKeyFXOZXBCEMHZYPB-UHFFFAOYSA-O
MW660.99 g/mol
LogP4.46
Rot. Bonds7

About [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium

[7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium (PubChem CID 156809253) has the molecular formula C28H38BrClFN4O6+ and a molecular weight of 660.99 g/mol. Its IUPAC name is [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium.

Molecular Properties

Compound Name[7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium
PubChem CID156809253
Molecular FormulaC28H38BrClFN4O6+
Molecular Weight660.99 g/mol
Exact Mass659.16
IUPAC Name[7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium
SMILESCO[NH2+]c1c(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/p+1
InChIKeyFXOZXBCEMHZYPB-UHFFFAOYSA-O
XLogP4.46
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.99
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium?
The IUPAC name of [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium (CID 156809253) is [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium.
What is the SMILES notation for [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium?
The canonical SMILES for [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium is CO[NH2+]c1c(OCC2CCCN2C)nc2c(F)c(Br)c(Cl)cc2c1C1(C(=O)OC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium?
The InChIKey is FXOZXBCEMHZYPB-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium?
[7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium has a molecular weight of 660.99 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-6-chloro-8-fluoro-4-[4-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]quinolin-3-yl]-methoxyazanium is sourced from PubChem (CID 156809253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).