2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol

C26H26N4O3 — CID 129244849

IUPAC2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol
SMILESCc1c(Nc2nccc3c(CNCCO)ccnc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H26N4O3/c1-17-20(18-5-6-23-24(15-18)33-14-13-32-23)3-2-4-22(17)30-26-25-21(8-10-29-26)19(7-9-28-25)16-27-11-12-31/h2-10,15,27,31H,11-14,16H2,1H3,(H,29,30)
InChIKeySIUYRQLICWALDJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.20
Rot. Bonds7

About 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol

2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol (PubChem CID 129244849) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol
PubChem CID129244849
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol
SMILESCc1c(Nc2nccc3c(CNCCO)ccnc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H26N4O3/c1-17-20(18-5-6-23-24(15-18)33-14-13-32-23)3-2-4-22(17)30-26-25-21(8-10-29-26)19(7-9-28-25)16-27-11-12-31/h2-10,15,27,31H,11-14,16H2,1H3,(H,29,30)
InChIKeySIUYRQLICWALDJ-UHFFFAOYSA-N
XLogP4.20
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol?
The IUPAC name of 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol (CID 129244849) is 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol?
The canonical SMILES for 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol is Cc1c(Nc2nccc3c(CNCCO)ccnc23)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol?
The InChIKey is SIUYRQLICWALDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-20(18-5-6-23-24(15-18)33-14-13-32-23)3-2-4-22(17)30-26-25-21(8-10-29-26)19(7-9-28-25)16-27-11-12-31/h2-10,15,27,31H,11-14,16H2,1H3,(H,29,30).
What are the key properties of 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol?
2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol has a molecular weight of 442.52 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylanilino]-1,7-naphthyridin-4-yl]methylamino]ethanol is sourced from PubChem (CID 129244849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).