1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one

C24H31N3O4 — CID 90882385

IUPAC1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one
SMILESCC(C)Oc1ccccc1N1CCN(CCC(=O)n2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H31N3O4/c1-17(2)31-21-10-6-5-9-20(21)26-15-13-25(14-16-26)12-11-22(28)27-23(29)18-7-3-4-8-19(18)24(27)30/h3-6,9-10,17,29-30H,7-8,11-16H2,1-2H3
InChIKeyWWOQMPAHGWDFKI-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.19
Rot. Bonds6

About 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one

1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 90882385) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID90882385
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one
SMILESCC(C)Oc1ccccc1N1CCN(CCC(=O)n2c(O)c3c(c2O)CC=CC3)CC1
InChIInChI=1S/C24H31N3O4/c1-17(2)31-21-10-6-5-9-20(21)26-15-13-25(14-16-26)12-11-22(28)27-23(29)18-7-3-4-8-19(18)24(27)30/h3-6,9-10,17,29-30H,7-8,11-16H2,1-2H3
InChIKeyWWOQMPAHGWDFKI-UHFFFAOYSA-N
XLogP3.19
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one (CID 90882385) is 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one is CC(C)Oc1ccccc1N1CCN(CCC(=O)n2c(O)c3c(c2O)CC=CC3)CC1.
What is the InChIKey of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is WWOQMPAHGWDFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(2)31-21-10-6-5-9-20(21)26-15-13-25(14-16-26)12-11-22(28)27-23(29)18-7-3-4-8-19(18)24(27)30/h3-6,9-10,17,29-30H,7-8,11-16H2,1-2H3.
What are the key properties of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one?
1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 425.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90882385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).