(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone

C22H27N3O3 — CID 11955764

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(N4CCNCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C22H27N3O3/c1-14(2)18-10-19(21(27)11-20(18)26)22(28)25-12-15-3-4-17(9-16(15)13-25)24-7-5-23-6-8-24/h3-4,9-11,14,23,26-27H,5-8,12-13H2,1-2H3
InChIKeyYCAYPVJEOCBCCR-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.79
Rot. Bonds3

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

(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone (PubChem CID 11955764) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone
PubChem CID11955764
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone
SMILESCC(C)c1cc(C(=O)N2Cc3ccc(N4CCNCC4)cc3C2)c(O)cc1O
InChIInChI=1S/C22H27N3O3/c1-14(2)18-10-19(21(27)11-20(18)26)22(28)25-12-15-3-4-17(9-16(15)13-25)24-7-5-23-6-8-24/h3-4,9-11,14,23,26-27H,5-8,12-13H2,1-2H3
InChIKeyYCAYPVJEOCBCCR-UHFFFAOYSA-N
XLogP2.79
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.79
H-Bond Donors ≤ 53
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
(2,4-Dihydroxy-5-isopropyl-phenyl)[5-(4-methyl-piperazin-1-yl)-1,3-di-hydro-isoindol-2-yl]-methanone
CID 11955634
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(1-methylpiperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
CID 11955721
(5-Ethyl-2,4-dihydroxyphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
CID 129121199
(2,4-Dihydroxy-5-propan-2-ylphenyl)-(5-morpholin-4-yl-1,3-dihydroisoindol-2-yl)methanone
CID 11955633
(2,4-Dihydroxy-5-isopropylphenyl)[5-[(piperidin-4-yl)amino]-1,3-dihydroisoindol-2-yl]methanone
CID 11955766
(2,4-Dihydroxy-5-isopropylphenyl)[5-[(4-methylpiperazin-1-yl)carbonyl]-1,3-dihydroisoindol-2-yl]methanone
CID 11955768
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[4-(4-methylpiperazin-1-yl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891721
N-[4-[(2,4-dihydroxy-5-propan-2-ylbenzoyl)-methylamino]phenyl]-N'-hydroxyheptanediamide
CID 155528896
(5-Anilino-2,4-dihydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 86294736
1,3-Dihydroisoindol-2-yl-[2,4-dihydroxy-5-(4-methylanilino)phenyl]methanone
CID 90656487
N-[1-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-2,3-dihydroindol-5-yl]-N'-hydroxyheptanediamide
CID 145982499

Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone (CID 11955764) is (2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone is CC(C)c1cc(C(=O)N2Cc3ccc(N4CCNCC4)cc3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is YCAYPVJEOCBCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14(2)18-10-19(21(27)11-20(18)26)22(28)25-12-15-3-4-17(9-16(15)13-25)24-7-5-23-6-8-24/h3-4,9-11,14,23,26-27H,5-8,12-13H2,1-2H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 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-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 11955764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).