2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione

C25H25N3O4 — CID 66507243

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESCCCCCn1ccc2nc3ccn(Cc4ccc5c(c4)OCCO5)c(=O)c3cc2c1=O
InChIInChI=1S/C25H25N3O4/c1-2-3-4-9-27-10-7-20-18(24(27)29)15-19-21(26-20)8-11-28(25(19)30)16-17-5-6-22-23(14-17)32-13-12-31-22/h5-8,10-11,14-15H,2-4,9,12-13,16H2,1H3
InChIKeySAEIXLPSZVCDJQ-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.72
Rot. Bonds6

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione (PubChem CID 66507243) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID66507243
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESCCCCCn1ccc2nc3ccn(Cc4ccc5c(c4)OCCO5)c(=O)c3cc2c1=O
InChIInChI=1S/C25H25N3O4/c1-2-3-4-9-27-10-7-20-18(24(27)29)15-19-21(26-20)8-11-28(25(19)30)16-17-5-6-22-23(14-17)32-13-12-31-22/h5-8,10-11,14-15H,2-4,9,12-13,16H2,1H3
InChIKeySAEIXLPSZVCDJQ-UHFFFAOYSA-N
XLogP3.72
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-(3-methylbutyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507244
N-[8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,9-dioxopyrido[4,3-b][1,6]naphthyridin-2-yl]acetamide
CID 66508988
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
2-cycloheptyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66507211
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
2-cycloheptyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
CID 66501542
methyl 6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 66501613
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
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)-5-nitrosoisoquinolin-1-one
CID 89014611
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-ethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501885
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-(3-hydroxypropanoyl)isoquinolin-1-one
CID 58270443

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione (CID 66507243) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione is CCCCCn1ccc2nc3ccn(Cc4ccc5c(c4)OCCO5)c(=O)c3cc2c1=O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The InChIKey is SAEIXLPSZVCDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-2-3-4-9-27-10-7-20-18(24(27)29)15-19-21(26-20)8-11-28(25(19)30)16-17-5-6-22-23(14-17)32-13-12-31-22/h5-8,10-11,14-15H,2-4,9,12-13,16H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione has a molecular weight of 431.49 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-pentylpyrido[4,3-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 66507243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).