2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol

C23H37N5O4 — CID 155671639

IUPAC2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol
SMILESOC1CCC(N2C(O)c3ccc(N4CCN(CC5CCNCC5)CC4)cc3C2O)C(O)N1
InChIInChI=1S/C23H37N5O4/c29-20-4-3-19(21(30)25-20)28-22(31)17-2-1-16(13-18(17)23(28)32)27-11-9-26(10-12-27)14-15-5-7-24-8-6-15/h1-2,13,15,19-25,29-32H,3-12,14H2
InChIKeyAJZDEKZRECYCLN-UHFFFAOYSA-N
MW447.58 g/mol
LogP-0.51
Rot. Bonds4

About 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol

2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol (PubChem CID 155671639) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol
PubChem CID155671639
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Name2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol
SMILESOC1CCC(N2C(O)c3ccc(N4CCN(CC5CCNCC5)CC4)cc3C2O)C(O)N1
InChIInChI=1S/C23H37N5O4/c29-20-4-3-19(21(30)25-20)28-22(31)17-2-1-16(13-18(17)23(28)32)27-11-9-26(10-12-27)14-15-5-7-24-8-6-15/h1-2,13,15,19-25,29-32H,3-12,14H2
InChIKeyAJZDEKZRECYCLN-UHFFFAOYSA-N
XLogP-0.51
TPSA114.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 5-0.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol (CID 155671639) is 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol is OC1CCC(N2C(O)c3ccc(N4CCN(CC5CCNCC5)CC4)cc3C2O)C(O)N1.
What is the InChIKey of 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol?
The InChIKey is AJZDEKZRECYCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4/c29-20-4-3-19(21(30)25-20)28-22(31)17-2-1-16(13-18(17)23(28)32)27-11-9-26(10-12-27)14-15-5-7-24-8-6-15/h1-2,13,15,19-25,29-32H,3-12,14H2.
What are the key properties of 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol?
2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol has a molecular weight of 447.58 g/mol, XLogP of -0.51, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dihydroxypiperidin-3-yl)-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindole-1,3-diol is sourced from PubChem (CID 155671639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).