[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone

C24H29N3O4 — CID 11955768

IUPAC[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C24H29N3O4/c1-15(2)19-11-20(22(29)12-21(19)28)24(31)27-13-17-5-4-16(10-18(17)14-27)23(30)26-8-6-25(3)7-9-26/h4-5,10-12,15,28-29H,6-9,13-14H2,1-3H3
InChIKeyVEXYXTFGBSZUKJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.76
Rot. Bonds3

About [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 11955768) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID11955768
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C24H29N3O4/c1-15(2)19-11-20(22(29)12-21(19)28)24(31)27-13-17-5-4-16(10-18(17)14-27)23(30)26-8-6-25(3)7-9-26/h4-5,10-12,15,28-29H,6-9,13-14H2,1-3H3
InChIKeyVEXYXTFGBSZUKJ-UHFFFAOYSA-N
XLogP2.76
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
CID 25058141
4-(1,3-Dihydro-2h-Isoindol-2-Ylcarbonyl)benzene-1,3-Diol
CID 11955507
1,3-Dihydroisoindol-2-yl-(2-hydroxy-4-methoxy-5-propan-2-yl-phenyl)methanone
CID 11955555
Hericerin
CID 102195678
1,3-Dihydroisoindol-2-yl-(5-ethyl-2,4-dihydroxyphenyl)methanone
CID 11955467
(5-Tert-butyl-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 11955553
(2,4-Dihydroxy-5-propan-2-ylphenyl)-(5-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 11955557
(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-(3-morpholin-4-ylpropoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 11955597
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindol-2-yl]methanone
CID 11955598

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 11955768) is [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VEXYXTFGBSZUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-15(2)19-11-20(22(29)12-21(19)28)24(31)27-13-17-5-4-16(10-18(17)14-27)23(30)26-8-6-25(3)7-9-26/h4-5,10-12,15,28-29H,6-9,13-14H2,1-3H3.
What are the key properties of [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 423.51 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11955768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).