2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile

C26H23N5O3 — CID 129244837

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile
SMILESN#Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H23N5O3/c27-14-21-20(18-4-5-23-24(13-18)34-11-10-33-23)2-1-3-22(21)31-26-25-19(6-7-29-26)12-17(16-30-25)15-28-8-9-32/h1-7,12-13,16,28,32H,8-11,15H2,(H,29,31)
InChIKeySJXBKOKFZXMFNY-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.77
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile (PubChem CID 129244837) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile
PubChem CID129244837
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile
SMILESN#Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H23N5O3/c27-14-21-20(18-4-5-23-24(13-18)34-11-10-33-23)2-1-3-22(21)31-26-25-19(6-7-29-26)12-17(16-30-25)15-28-8-9-32/h1-7,12-13,16,28,32H,8-11,15H2,(H,29,31)
InChIKeySJXBKOKFZXMFNY-UHFFFAOYSA-N
XLogP3.77
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile (CID 129244837) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile is N#Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile?
The InChIKey is SJXBKOKFZXMFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c27-14-21-20(18-4-5-23-24(13-18)34-11-10-33-23)2-1-3-22(21)31-26-25-19(6-7-29-26)12-17(16-30-25)15-28-8-9-32/h1-7,12-13,16,28,32H,8-11,15H2,(H,29,31).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile has a molecular weight of 453.50 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[[3-[(2-hydroxyethylamino)methyl]-1,7-naphthyridin-8-yl]amino]benzonitrile is sourced from PubChem (CID 129244837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).