1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide

C35H35ClF2N5O3+ — CID 164617734

IUPAC1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(Cl)c(OCCCCCCC[n+]4ccccc4)c3)c2n1
InChIInChI=1S/C35H34ClF2N5O3/c1-41(2)32-14-12-28-33(44)29(35(45)39-26-20-24(37)19-25(38)21-26)23-43(34(28)40-32)27-11-13-30(36)31(22-27)46-18-10-5-3-4-7-15-42-16-8-6-9-17-42/h6,8-9,11-14,16-17,19-23H,3-5,7,10,15,18H2,1-2H3/p+1
InChIKeyXQSPIAUVTJSUMM-UHFFFAOYSA-O
MW647.15 g/mol
LogP6.95
Rot. Bonds13

About 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide

1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 164617734) has the molecular formula C35H35ClF2N5O3+ and a molecular weight of 647.15 g/mol. Its IUPAC name is 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID164617734
Molecular FormulaC35H35ClF2N5O3+
Molecular Weight647.15 g/mol
Exact Mass646.24
IUPAC Name1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide
SMILESCN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(Cl)c(OCCCCCCC[n+]4ccccc4)c3)c2n1
InChIInChI=1S/C35H34ClF2N5O3/c1-41(2)32-14-12-28-33(44)29(35(45)39-26-20-24(37)19-25(38)21-26)23-43(34(28)40-32)27-11-13-30(36)31(22-27)46-18-10-5-3-4-7-15-42-16-8-6-9-17-42/h6,8-9,11-14,16-17,19-23H,3-5,7,10,15,18H2,1-2H3/p+1
InChIKeyXQSPIAUVTJSUMM-UHFFFAOYSA-O
XLogP6.95
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.15
LogP ≤ 56.95
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide (CID 164617734) is 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide is CN(C)c1ccc2c(=O)c(C(=O)Nc3cc(F)cc(F)c3)cn(-c3ccc(Cl)c(OCCCCCCC[n+]4ccccc4)c3)c2n1.
What is the InChIKey of 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is XQSPIAUVTJSUMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34ClF2N5O3/c1-41(2)32-14-12-28-33(44)29(35(45)39-26-20-24(37)19-25(38)21-26)23-43(34(28)40-32)27-11-13-30(36)31(22-27)46-18-10-5-3-4-7-15-42-16-8-6-9-17-42/h6,8-9,11-14,16-17,19-23H,3-5,7,10,15,18H2,1-2H3/p+1.
What are the key properties of 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide?
1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 647.15 g/mol, XLogP of 6.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(7-pyridin-1-ium-1-ylheptoxy)phenyl]-N-(3,5-difluorophenyl)-7-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 164617734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).