1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide

C29H26FN4O6+ — CID 90388251

IUPAC1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide
SMILESC[N+]1(CCCN2C(=O)c3ccccc3C2=O)C(=O)C(C(=O)NCCO)=C(O)c2ncc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C29H25FN4O6/c1-34(13-4-12-33-27(38)20-5-2-3-6-21(20)28(33)39)22-15-18(17-7-9-19(30)10-8-17)16-32-24(22)25(36)23(29(34)40)26(37)31-11-14-35/h2-3,5-10,15-16,35H,4,11-14H2,1H3,(H-,31,36,37,40)/p+1
InChIKeyMHFGELZSKLYWFG-UHFFFAOYSA-O
MW545.55 g/mol
LogP2.43
Rot. Bonds8

About 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide

1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide (PubChem CID 90388251) has the molecular formula C29H26FN4O6+ and a molecular weight of 545.55 g/mol. Its IUPAC name is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide
PubChem CID90388251
Molecular FormulaC29H26FN4O6+
Molecular Weight545.55 g/mol
Exact Mass545.18
IUPAC Name1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide
SMILESC[N+]1(CCCN2C(=O)c3ccccc3C2=O)C(=O)C(C(=O)NCCO)=C(O)c2ncc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C29H25FN4O6/c1-34(13-4-12-33-27(38)20-5-2-3-6-21(20)28(33)39)22-15-18(17-7-9-19(30)10-8-17)16-32-24(22)25(36)23(29(34)40)26(37)31-11-14-35/h2-3,5-10,15-16,35H,4,11-14H2,1H3,(H-,31,36,37,40)/p+1
InChIKeyMHFGELZSKLYWFG-UHFFFAOYSA-O
XLogP2.43
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide (CID 90388251) is 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide is C[N+]1(CCCN2C(=O)c3ccccc3C2=O)C(=O)C(C(=O)NCCO)=C(O)c2ncc(-c3ccc(F)cc3)cc21.
What is the InChIKey of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide?
The InChIKey is MHFGELZSKLYWFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H25FN4O6/c1-34(13-4-12-33-27(38)20-5-2-3-6-21(20)28(33)39)22-15-18(17-7-9-19(30)10-8-17)16-32-24(22)25(36)23(29(34)40)26(37)31-11-14-35/h2-3,5-10,15-16,35H,4,11-14H2,1H3,(H-,31,36,37,40)/p+1.
What are the key properties of 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide?
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide has a molecular weight of 545.55 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dioxoisoindol-2-yl)propyl]-7-(4-fluorophenyl)-4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide is sourced from PubChem (CID 90388251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).