N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C38H48F2N5O3+ — CID 164620786

IUPACN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC[N+]1(CCCCCCCOc2cc(C)cc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c2)CCCCC1
InChIInChI=1S/C38H47F2N5O3/c1-5-45(17-11-9-12-18-45)16-10-7-6-8-13-19-48-32-21-27(2)20-31(25-32)44-26-34(38(47)41-30-23-28(39)22-29(40)24-30)36(46)33-14-15-35(43(3)4)42-37(33)44/h14-15,20-26H,5-13,16-19H2,1-4H3/p+1
InChIKeyWSAPRQRSPMYCDK-UHFFFAOYSA-O
MW660.83 g/mol
LogP7.64
Rot. Bonds14

About N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164620786) has the molecular formula C38H48F2N5O3+ and a molecular weight of 660.83 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164620786
Molecular FormulaC38H48F2N5O3+
Molecular Weight660.83 g/mol
Exact Mass660.37
IUPAC NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCC[N+]1(CCCCCCCOc2cc(C)cc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c2)CCCCC1
InChIInChI=1S/C38H47F2N5O3/c1-5-45(17-11-9-12-18-45)16-10-7-6-8-13-19-48-32-21-27(2)20-31(25-32)44-26-34(38(47)41-30-23-28(39)22-29(40)24-30)36(46)33-14-15-35(43(3)4)42-37(33)44/h14-15,20-26H,5-13,16-19H2,1-4H3/p+1
InChIKeyWSAPRQRSPMYCDK-UHFFFAOYSA-O
XLogP7.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.83
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164620786) is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is CC[N+]1(CCCCCCCOc2cc(C)cc(-n3cc(C(=O)Nc4cc(F)cc(F)c4)c(=O)c4ccc(N(C)C)nc43)c2)CCCCC1.
What is the InChIKey of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is WSAPRQRSPMYCDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H47F2N5O3/c1-5-45(17-11-9-12-18-45)16-10-7-6-8-13-19-48-32-21-27(2)20-31(25-32)44-26-34(38(47)41-30-23-28(39)22-29(40)24-30)36(46)33-14-15-35(43(3)4)42-37(33)44/h14-15,20-26H,5-13,16-19H2,1-4H3/p+1.
What are the key properties of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 660.83 g/mol, XLogP of 7.64, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[3-[7-(1-ethylpiperidin-1-ium-1-yl)heptoxy]-5-methylphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164620786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).