8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

C23H18N6O4 — CID 66507278

IUPAC8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESCc1nc(-n2ccc3nc4ccn(Cc5ccc6c(c5)OCCO6)c(=O)c4cc3c2=O)n[nH]1
InChIInChI=1S/C23H18N6O4/c1-13-24-23(27-26-13)29-7-5-18-16(22(29)31)11-15-17(25-18)4-6-28(21(15)30)12-14-2-3-19-20(10-14)33-9-8-32-19/h2-7,10-11H,8-9,12H2,1H3,(H,24,26,27)
InChIKeyOSJAGBSMAXXREM-UHFFFAOYSA-N
MW442.44 g/mol
LogP1.95
Rot. Bonds3

About 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (PubChem CID 66507278) has the molecular formula C23H18N6O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID66507278
Molecular FormulaC23H18N6O4
Molecular Weight442.44 g/mol
Exact Mass442.14
IUPAC Name8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESCc1nc(-n2ccc3nc4ccn(Cc5ccc6c(c5)OCCO6)c(=O)c4cc3c2=O)n[nH]1
InChIInChI=1S/C23H18N6O4/c1-13-24-23(27-26-13)29-7-5-18-16(22(29)31)11-15-17(25-18)4-6-28(21(15)30)12-14-2-3-19-20(10-14)33-9-8-32-19/h2-7,10-11H,8-9,12H2,1H3,(H,24,26,27)
InChIKeyOSJAGBSMAXXREM-UHFFFAOYSA-N
XLogP1.95
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione with MolForge

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Related Compounds

8-[(4-methoxyphenyl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865025
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-(2-morpholin-4-ylethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 43865002
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507405
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507243
methyl 2-[[5-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 66507437
N-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]acetamide
CID 66508988
2-cycloheptyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507211
2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66501542
N-[8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]propanamide
CID 66501783
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 66501613
2-(5-methyl-1H-1,2,4-triazol-3-yl)-8-pentylpyrido[4,3-g]isoquinoline-1,9-dione
CID 71671202

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (CID 66507278) is 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is Cc1nc(-n2ccc3nc4ccn(Cc5ccc6c(c5)OCCO6)c(=O)c4cc3c2=O)n[nH]1.
What is the InChIKey of 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The InChIKey is OSJAGBSMAXXREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O4/c1-13-24-23(27-26-13)29-7-5-18-16(22(29)31)11-15-17(25-18)4-6-28(21(15)30)12-14-2-3-19-20(10-14)33-9-8-32-19/h2-7,10-11H,8-9,12H2,1H3,(H,24,26,27).
What are the key properties of 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione has a molecular weight of 442.44 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 66507278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).