(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone

C25H32N2O5 — CID 11955597

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C25H32N2O5/c1-17(2)21-13-22(24(29)14-23(21)28)25(30)27-15-18-4-5-20(12-19(18)16-27)32-9-3-6-26-7-10-31-11-8-26/h4-5,12-14,17,28-29H,3,6-11,15-16H2,1-2H3
InChIKeyAMUHXLKGSWMZEA-UHFFFAOYSA-N
MW440.54 g/mol
LogP3.48
Rot. Bonds7

About (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11955597) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11955597
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C25H32N2O5/c1-17(2)21-13-22(24(29)14-23(21)28)25(30)27-15-18-4-5-20(12-19(18)16-27)32-9-3-6-26-7-10-31-11-8-26/h4-5,12-14,17,28-29H,3,6-11,15-16H2,1-2H3
InChIKeyAMUHXLKGSWMZEA-UHFFFAOYSA-N
XLogP3.48
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.48
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

Onalespib
CID 11955716
4-(1,3-Dihydro-2h-Isoindol-2-Ylcarbonyl)-6-(1-Methylethyl)benzene-1,3-Diol
CID 11849171
1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
CID 11955555
KW-2478 free base
CID 23116322
Hericerin
CID 102195678
[5-(3-Amino-propoxy)-1,3-dihydro-isoindol-2-yl]-(2,4-dihydroxy-5-isopropyl-phenyl)-methanone
CID 11955509
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955596
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955598
(2,4-Dihydroxy-5-isopropyl-phenyl)-[5-(4-hydroxy-methyl-piperidin-4-yl)-1,3-dihydro-isoindol-2-yl]-methanone
CID 11955673
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(2,2-dimethylpropylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955769
[5-[2-(Cyclopentylamino)ethoxy]-1,3-dihydroisoindol-2-yl]-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 11955813
(5-Ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
CID 129121199

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone (CID 11955597) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(OCCCN4CCOCC4)cc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is AMUHXLKGSWMZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-17(2)21-13-22(24(29)14-23(21)28)25(30)27-15-18-4-5-20(12-19(18)16-27)32-9-3-6-26-7-10-31-11-8-26/h4-5,12-14,17,28-29H,3,6-11,15-16H2,1-2H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 440.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11955597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).