1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol

C26H28ClN3O — CID 146274031

IUPAC1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol
SMILESC=C(O)c1ccc(C(C)Nc2nccc3c2N(CCc2cccc(Cl)c2)CCC3)cc1
InChIInChI=1S/C26H28ClN3O/c1-18(21-8-10-22(11-9-21)19(2)31)29-26-25-23(12-14-28-26)6-4-15-30(25)16-13-20-5-3-7-24(27)17-20/h3,5,7-12,14,17-18,31H,2,4,6,13,15-16H2,1H3,(H,28,29)
InChIKeyMAQIJPBDAUSVJS-UHFFFAOYSA-N
MW433.98 g/mol
LogP6.43
Rot. Bonds7

About 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol

1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol (PubChem CID 146274031) has the molecular formula C26H28ClN3O and a molecular weight of 433.98 g/mol. Its IUPAC name is 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol.

Molecular Properties

Compound Name1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol
PubChem CID146274031
Molecular FormulaC26H28ClN3O
Molecular Weight433.98 g/mol
Exact Mass433.19
IUPAC Name1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol
SMILESC=C(O)c1ccc(C(C)Nc2nccc3c2N(CCc2cccc(Cl)c2)CCC3)cc1
InChIInChI=1S/C26H28ClN3O/c1-18(21-8-10-22(11-9-21)19(2)31)29-26-25-23(12-14-28-26)6-4-15-30(25)16-13-20-5-3-7-24(27)17-20/h3,5,7-12,14,17-18,31H,2,4,6,13,15-16H2,1H3,(H,28,29)
InChIKeyMAQIJPBDAUSVJS-UHFFFAOYSA-N
XLogP6.43
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol?
The IUPAC name of 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol (CID 146274031) is 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol.
What is the SMILES notation for 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol?
The canonical SMILES for 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol is C=C(O)c1ccc(C(C)Nc2nccc3c2N(CCc2cccc(Cl)c2)CCC3)cc1.
What is the InChIKey of 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol?
The InChIKey is MAQIJPBDAUSVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O/c1-18(21-8-10-22(11-9-21)19(2)31)29-26-25-23(12-14-28-26)6-4-15-30(25)16-13-20-5-3-7-24(27)17-20/h3,5,7-12,14,17-18,31H,2,4,6,13,15-16H2,1H3,(H,28,29).
What are the key properties of 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol?
1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol has a molecular weight of 433.98 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[1-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-1,7-naphthyridin-8-yl]amino]ethyl]phenyl]ethenol is sourced from PubChem (CID 146274031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).