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

C37H46F2N5O3+ — CID 164612001

IUPACN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCc1ccc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)cc1OCCCCCCC[N+]1(C)CCCCC1
InChIInChI=1S/C37H45F2N5O3/c1-26-13-14-30(24-33(26)47-20-12-7-5-6-9-17-44(4)18-10-8-11-19-44)43-25-32(37(46)40-29-22-27(38)21-28(39)23-29)35(45)31-15-16-34(42(2)3)41-36(31)43/h13-16,21-25H,5-12,17-20H2,1-4H3/p+1
InChIKeyWJHGBNMYOAPDKQ-UHFFFAOYSA-O
MW646.80 g/mol
LogP7.25
Rot. Bonds13

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

N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164612001) has the molecular formula C37H46F2N5O3+ and a molecular weight of 646.80 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164612001
Molecular FormulaC37H46F2N5O3+
Molecular Weight646.80 g/mol
Exact Mass646.36
IUPAC NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCc1ccc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)cc1OCCCCCCC[N+]1(C)CCCCC1
InChIInChI=1S/C37H45F2N5O3/c1-26-13-14-30(24-33(26)47-20-12-7-5-6-9-17-44(4)18-10-8-11-19-44)43-25-32(37(46)40-29-22-27(38)21-28(39)23-29)35(45)31-15-16-34(42(2)3)41-36(31)43/h13-16,21-25H,5-12,17-20H2,1-4H3/p+1
InChIKeyWJHGBNMYOAPDKQ-UHFFFAOYSA-O
XLogP7.25
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 57.25
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-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164612001) is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is Cc1ccc(-n2cc(C(=O)Nc3cc(F)cc(F)c3)c(=O)c3ccc(N(C)C)nc32)cc1OCCCCCCC[N+]1(C)CCCCC1.
What is the InChIKey of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is WJHGBNMYOAPDKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H45F2N5O3/c1-26-13-14-30(24-33(26)47-20-12-7-5-6-9-17-44(4)18-10-8-11-19-44)43-25-32(37(46)40-29-22-27(38)21-28(39)23-29)35(45)31-15-16-34(42(2)3)41-36(31)43/h13-16,21-25H,5-12,17-20H2,1-4H3/p+1.
What are the key properties of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 646.80 g/mol, XLogP of 7.25, 13 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-[4-methyl-3-[7-(1-methylpiperidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164612001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).