3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate

C28H33F2N3O3+2 — CID 123243988

IUPAC3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
SMILESCCC1(C)c2cc(F)nc(F)c2-c2cc(OC)cc[n+]2C1(CC)CCCOC(=O)c1cccc[n+]1C
InChIInChI=1S/C28H33F2N3O3/c1-6-27(3)20-18-23(29)31-25(30)24(20)22-17-19(35-5)12-15-33(22)28(27,7-2)13-10-16-36-26(34)21-11-8-9-14-32(21)4/h8-9,11-12,14-15,17-18H,6-7,10,13,16H2,1-5H3/q+2
InChIKeyBGXXKYNXHGXLSV-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.57
Rot. Bonds8

About 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate

3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate (PubChem CID 123243988) has the molecular formula C28H33F2N3O3+2 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
PubChem CID123243988
Molecular FormulaC28H33F2N3O3+2
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate
SMILESCCC1(C)c2cc(F)nc(F)c2-c2cc(OC)cc[n+]2C1(CC)CCCOC(=O)c1cccc[n+]1C
InChIInChI=1S/C28H33F2N3O3/c1-6-27(3)20-18-23(29)31-25(30)24(20)22-17-19(35-5)12-15-33(22)28(27,7-2)13-10-16-36-26(34)21-11-8-9-14-32(21)4/h8-9,11-12,14-15,17-18H,6-7,10,13,16H2,1-5H3/q+2
InChIKeyBGXXKYNXHGXLSV-UHFFFAOYSA-N
XLogP4.57
TPSA56.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Methyl 8-fluoro-4-[(2-methoxypyridin-4-yl)methyl]quinoline-2-carboxylate
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(3,4-Difluorophenyl)-[5-[[4-(2-methoxy-4-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanone
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CID 70656624
Methyl 5-(2-fluoro-4-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)phenyl)picolinate
CID 90017405
Methyl 5-[3-fluoro-4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-2-carboxylate
CID 90017617
Methyl 5-(4-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)phenyl)picolinate
CID 90017909
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CID 90018439
4-[6,7,7-Triethyl-1-(2-ethylbutyl)-9-fluoro-3-methylpyrazino[2,1-a]isoquinolin-5-ium-6-yl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 90912905
3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
CID 91027769
Methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate
CID 91108689

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?
The IUPAC name of 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate (CID 123243988) is 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate.
What is the SMILES notation for 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?
The canonical SMILES for 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate is CCC1(C)c2cc(F)nc(F)c2-c2cc(OC)cc[n+]2C1(CC)CCCOC(=O)c1cccc[n+]1C.
What is the InChIKey of 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?
The InChIKey is BGXXKYNXHGXLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-6-27(3)20-18-23(29)31-25(30)24(20)22-17-19(35-5)12-15-33(22)28(27,7-2)13-10-16-36-26(34)21-11-8-9-14-32(21)4/h8-9,11-12,14-15,17-18H,6-7,10,13,16H2,1-5H3/q+2.
What are the key properties of 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate?
3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-diethyl-1,3-difluoro-10-methoxy-5-methylpyrido[2,1-a][2,7]naphthyridin-7-ium-6-yl)propyl 1-methylpyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123243988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).