5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C25H27N3O4 — CID 70057680

IUPAC5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC(NC(O)CCOc1ccccc1)Oc1ccc(-c2cc(C#N)c(=O)[nH]c2C)cc1
InChIInChI=1S/C25H27N3O4/c1-3-24(28-23(29)13-14-31-20-7-5-4-6-8-20)32-21-11-9-18(10-12-21)22-15-19(16-26)25(30)27-17(22)2/h4-12,15,23-24,28-29H,3,13-14H2,1-2H3,(H,27,30)
InChIKeyTULBFWLSMCKNDG-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.71
Rot. Bonds10

About 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 70057680) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID70057680
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCCC(NC(O)CCOc1ccccc1)Oc1ccc(-c2cc(C#N)c(=O)[nH]c2C)cc1
InChIInChI=1S/C25H27N3O4/c1-3-24(28-23(29)13-14-31-20-7-5-4-6-8-20)32-21-11-9-18(10-12-21)22-15-19(16-26)25(30)27-17(22)2/h4-12,15,23-24,28-29H,3,13-14H2,1-2H3,(H,27,30)
InChIKeyTULBFWLSMCKNDG-UHFFFAOYSA-N
XLogP3.71
TPSA107.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 70057680) is 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is CCC(NC(O)CCOc1ccccc1)Oc1ccc(-c2cc(C#N)c(=O)[nH]c2C)cc1.
What is the InChIKey of 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is TULBFWLSMCKNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-24(28-23(29)13-14-31-20-7-5-4-6-8-20)32-21-11-9-18(10-12-21)22-15-19(16-26)25(30)27-17(22)2/h4-12,15,23-24,28-29H,3,13-14H2,1-2H3,(H,27,30).
What are the key properties of 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 433.51 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[(1-hydroxy-3-phenoxypropyl)amino]propoxy]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 70057680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).