4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile

C26H26N4O3 — CID 137306931

IUPAC4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile
SMILESCOc1ccc(O)c(-c2cc(-c3ccc(C#N)cc3)cc(NCCCN3CCCC3=O)n2)c1
InChIInChI=1S/C26H26N4O3/c1-33-21-9-10-24(31)22(16-21)23-14-20(19-7-5-18(17-27)6-8-19)15-25(29-23)28-11-3-13-30-12-2-4-26(30)32/h5-10,14-16,31H,2-4,11-13H2,1H3,(H,28,29)
InChIKeyOZGAEPHPAGKCPT-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.43
Rot. Bonds8

About 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile

4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile (PubChem CID 137306931) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile
PubChem CID137306931
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile
SMILESCOc1ccc(O)c(-c2cc(-c3ccc(C#N)cc3)cc(NCCCN3CCCC3=O)n2)c1
InChIInChI=1S/C26H26N4O3/c1-33-21-9-10-24(31)22(16-21)23-14-20(19-7-5-18(17-27)6-8-19)15-25(29-23)28-11-3-13-30-12-2-4-26(30)32/h5-10,14-16,31H,2-4,11-13H2,1H3,(H,28,29)
InChIKeyOZGAEPHPAGKCPT-UHFFFAOYSA-N
XLogP4.43
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[4-(4-tert-butylphenyl)-6-(4-hydroxyphenyl)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 137290595
1-[3-[[4-(2,6-dichlorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 137290843
1-[3-[[4-(4-chloro-3-fluorophenyl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]amino]propyl]pyrrolidin-2-one
CID 137290617
4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile
CID 137306934
2-(4-cyanophenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
CID 43010252
6-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-2-carboxamide
CID 24949519
1-(4-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2215682
4-[2-hydroxy-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propoxy]benzonitrile
CID 4968790
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
CID 91095028
1-[3-[[2-amino-6-(5-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 90189569
2-(4-cyano-2-ethoxyphenoxy)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 46522155
1-[3-[[6-methyl-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117080518

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile (CID 137306931) is 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile is COc1ccc(O)c(-c2cc(-c3ccc(C#N)cc3)cc(NCCCN3CCCC3=O)n2)c1.
What is the InChIKey of 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile?
The InChIKey is OZGAEPHPAGKCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-33-21-9-10-24(31)22(16-21)23-14-20(19-7-5-18(17-27)6-8-19)15-25(29-23)28-11-3-13-30-12-2-4-26(30)32/h5-10,14-16,31H,2-4,11-13H2,1H3,(H,28,29).
What are the key properties of 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile?
4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile has a molecular weight of 442.52 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[3-(2-oxopyrrolidin-1-yl)propylamino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 137306931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).