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

C23H29N3O3 — CID 11955634

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H29N3O3/c1-15(2)19-11-20(22(28)12-21(19)27)23(29)26-13-16-4-5-18(10-17(16)14-26)25-8-6-24(3)7-9-25/h4-5,10-12,15,27-28H,6-9,13-14H2,1-3H3
InChIKeyYYVAXCVMFDJHBF-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.13
Rot. Bonds3

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 11955634) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID11955634
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H29N3O3/c1-15(2)19-11-20(22(28)12-21(19)27)23(29)26-13-16-4-5-18(10-17(16)14-26)25-8-6-24(3)7-9-25/h4-5,10-12,15,27-28H,6-9,13-14H2,1-3H3
InChIKeyYYVAXCVMFDJHBF-UHFFFAOYSA-N
XLogP3.13
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-(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-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-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
CID 11955721
(2,4-Dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone
CID 11955764
(5-Ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
CID 129121199
3-(2,4-dihydroxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
CID 4065178
1-(2,4-Dihydroxy-3-methylphenyl)-2-(4-phenylpiperazin-1-yl)ethanone
CID 7162002
(4,7-Difluoro-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 11955556

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 11955634) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(N4CCN(C)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is YYVAXCVMFDJHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15(2)19-11-20(22(28)12-21(19)27)23(29)26-13-16-4-5-18(10-17(16)14-26)25-8-6-24(3)7-9-25/h4-5,10-12,15,27-28H,6-9,13-14H2,1-3H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 395.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 11955634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).