(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium

C26H33N2O6S+ — CID 54706105

IUPAC(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
SMILESCOc1cc(OCC[S+](C)c2c(O)c3cccnc3n(C3CCCCC3)c2=O)cc(OC)c1OC
InChIInChI=1S/C26H32N2O6S/c1-31-20-15-18(16-21(32-2)23(20)33-3)34-13-14-35(4)24-22(29)19-11-8-12-27-25(19)28(26(24)30)17-9-6-5-7-10-17/h8,11-12,15-17H,5-7,9-10,13-14H2,1-4H3/p+1
InChIKeyVUHZAASKHVQQLN-UHFFFAOYSA-O
MW501.63 g/mol
LogP4.32
Rot. Bonds9

About (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium

(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium (PubChem CID 54706105) has the molecular formula C26H33N2O6S+ and a molecular weight of 501.63 g/mol. Its IUPAC name is (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium.

Molecular Properties

Compound Name(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
PubChem CID54706105
Molecular FormulaC26H33N2O6S+
Molecular Weight501.63 g/mol
Exact Mass501.21
IUPAC Name(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
SMILESCOc1cc(OCC[S+](C)c2c(O)c3cccnc3n(C3CCCCC3)c2=O)cc(OC)c1OC
InChIInChI=1S/C26H32N2O6S/c1-31-20-15-18(16-21(32-2)23(20)33-3)34-13-14-35(4)24-22(29)19-11-8-12-27-25(19)28(26(24)30)17-9-6-5-7-10-17/h8,11-12,15-17H,5-7,9-10,13-14H2,1-4H3/p+1
InChIKeyVUHZAASKHVQQLN-UHFFFAOYSA-O
XLogP4.32
TPSA92.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

[4-hydroxy-1-(2-methylpropyl)-2-oxo-1,8-naphthyridin-3-yl]-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706110
(1-ethyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium
CID 54706109
(1-benzyl-4-hydroxy-7-methyl-2-oxo-1,8-naphthyridin-3-yl)-methyl-[3-(3,4,5-trimethoxyphenoxy)propyl]sulfanium
CID 54706102
(1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-(2-phenylmethoxyethyl)sulfanium
CID 54706093
1-cyclohexyl-3-(4-propoxyphenyl)-1,8-naphthyridin-2-one
CID 139602478
7-methyl-3-[methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfonio]-2-oxo-1-propyl-1,8-naphthyridin-4-olate
CID 21036607
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-3,4,5-trimethoxybenzamide
CID 71779529
6-cyclododecylbenzo[d][2]benzazepine-5,7-dione
CID 4990028
1-[4-(2-cyclobutylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 42480259
3-[2-(2,4-dimethoxyphenyl)acetyl]-4-hydroxy-1-phenyl-1,8-naphthyridin-2-one
CID 54676206
3-(cyclohexylmethyl)-4-hydroxy-1-phenyl-1,8-naphthyridin-2-one
CID 54735431
4-cyclohexyl-3-[2-(4-fluorophenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 4965471

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The IUPAC name of (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium (CID 54706105) is (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium.
What is the SMILES notation for (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The canonical SMILES for (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium is COc1cc(OCC[S+](C)c2c(O)c3cccnc3n(C3CCCCC3)c2=O)cc(OC)c1OC.
What is the InChIKey of (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
The InChIKey is VUHZAASKHVQQLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H32N2O6S/c1-31-20-15-18(16-21(32-2)23(20)33-3)34-13-14-35(4)24-22(29)19-11-8-12-27-25(19)28(26(24)30)17-9-6-5-7-10-17/h8,11-12,15-17H,5-7,9-10,13-14H2,1-4H3/p+1.
What are the key properties of (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium?
(1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium has a molecular weight of 501.63 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridin-3-yl)-methyl-[2-(3,4,5-trimethoxyphenoxy)ethyl]sulfanium is sourced from PubChem (CID 54706105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).