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

C36H44F2N5O3+ — CID 164613867

IUPACN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpyrrolidin-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)CCCC1
InChIInChI=1S/C36H43F2N5O3/c1-25-12-13-29(23-32(25)46-19-11-7-5-6-8-16-43(4)17-9-10-18-43)42-24-31(36(45)39-28-21-26(37)20-27(38)22-28)34(44)30-14-15-33(41(2)3)40-35(30)42/h12-15,20-24H,5-11,16-19H2,1-4H3/p+1
InChIKeyLHEQTNCCBFSPOQ-UHFFFAOYSA-O
MW632.78 g/mol
LogP6.86
Rot. Bonds13

About N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpyrrolidin-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-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164613867) has the molecular formula C36H44F2N5O3+ and a molecular weight of 632.78 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpyrrolidin-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-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164613867
Molecular FormulaC36H44F2N5O3+
Molecular Weight632.78 g/mol
Exact Mass632.34
IUPAC NameN-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpyrrolidin-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)CCCC1
InChIInChI=1S/C36H43F2N5O3/c1-25-12-13-29(23-32(25)46-19-11-7-5-6-8-16-43(4)17-9-10-18-43)42-24-31(36(45)39-28-21-26(37)20-27(38)22-28)34(44)30-14-15-33(41(2)3)40-35(30)42/h12-15,20-24H,5-11,16-19H2,1-4H3/p+1
InChIKeyLHEQTNCCBFSPOQ-UHFFFAOYSA-O
XLogP6.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.78
LogP ≤ 56.86
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-methylpyrrolidin-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-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164613867) is N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-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)CCCC1.
What is the InChIKey of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is LHEQTNCCBFSPOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H43F2N5O3/c1-25-12-13-29(23-32(25)46-19-11-7-5-6-8-16-43(4)17-9-10-18-43)42-24-31(36(45)39-28-21-26(37)20-27(38)22-28)34(44)30-14-15-33(41(2)3)40-35(30)42/h12-15,20-24H,5-11,16-19H2,1-4H3/p+1.
What are the key properties of N-(3,5-difluorophenyl)-7-(dimethylamino)-1-[4-methyl-3-[7-(1-methylpyrrolidin-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-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 632.78 g/mol, XLogP of 6.86, 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-methylpyrrolidin-1-ium-1-yl)heptoxy]phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164613867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).