4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane

C23H32N2O3S — CID 144565646

IUPAC4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane
SMILESCC.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(S(C)=O)cc21
InChIInChI=1S/C21H26N2O3S.C2H6/c1-13(2)7-6-10-26-18-12-17-16(11-19(18)27(5)25)15-8-9-22-14(3)20(15)21(24)23(17)4;1-2/h8-9,11-13H,6-7,10H2,1-5H3;1-2H3
InChIKeyWUBQQEIVRKADSZ-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.97
Rot. Bonds6

About 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane

4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane (PubChem CID 144565646) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane.

Molecular Properties

Compound Name4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane
PubChem CID144565646
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane
SMILESCC.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(S(C)=O)cc21
InChIInChI=1S/C21H26N2O3S.C2H6/c1-13(2)7-6-10-26-18-12-17-16(11-19(18)27(5)25)15-8-9-22-14(3)20(15)21(24)23(17)4;1-2/h8-9,11-13H,6-7,10H2,1-5H3;1-2H3
InChIKeyWUBQQEIVRKADSZ-UHFFFAOYSA-N
XLogP4.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane?
The IUPAC name of 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane (CID 144565646) is 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane.
What is the SMILES notation for 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane?
The canonical SMILES for 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane is CC.Cc1nccc2c1c(=O)n(C)c1cc(OCCCC(C)C)c(S(C)=O)cc21.
What is the InChIKey of 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane?
The InChIKey is WUBQQEIVRKADSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S.C2H6/c1-13(2)7-6-10-26-18-12-17-16(11-19(18)27(5)25)15-8-9-22-14(3)20(15)21(24)23(17)4;1-2/h8-9,11-13H,6-7,10H2,1-5H3;1-2H3.
What are the key properties of 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane?
4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane has a molecular weight of 416.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-8-(4-methylpentoxy)-9-methylsulfinylbenzo[c][2,7]naphthyridin-5-one;ethane is sourced from PubChem (CID 144565646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).