1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one

C24H33N3O4 — CID 91069005

About 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one

1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 91069005) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one
• PubChem CID: 91069005
• Molecular Formula: C24H33N3O4
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.25
• IUPAC Name: 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one
• SMILES: CC(C)Oc1ccccc1N1CCN(CCC(=O)n2c(O)c3c(c2O)CCCC3)CC1
• InChI: InChI=1S/C24H33N3O4/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/h5-6,9-10,17,29-30H,3-4,7-8,11-16H2,1-2H3
• InChIKey: XJXWFVRHQWLRLA-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 78.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one?

The IUPAC name of 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one (CID 91069005) is 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one is CC(C)Oc1ccccc1N1CCN(CCC(=O)n2c(O)c3c(c2O)CCCC3)CC1.

What is the InChIKey of 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one?

The InChIKey is XJXWFVRHQWLRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/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/h5-6,9-10,17,29-30H,3-4,7-8,11-16H2,1-2H3.

What are the key properties of 1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one?

1-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 427.55 g/mol, XLogP of 3.42, 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-4,5,6,7-tetrahydroisoindol-2-yl)-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91069005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).