[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate

C26H36N4O4 — CID 54502302

IUPAC[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C26H36N4O4/c1-2-3-4-12-24(31)34-20(19-30-25(32)21-9-5-6-10-22(21)26(30)33)18-28-14-16-29(17-15-28)23-11-7-8-13-27-23/h5-8,11,13,20,32-33H,2-4,9-10,12,14-19H2,1H3
InChIKeyYDHAFAWRZLCANQ-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.26
Rot. Bonds10

About [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate

[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate (PubChem CID 54502302) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate.

Molecular Properties

Compound Name[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
PubChem CID54502302
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
SMILESCCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C26H36N4O4/c1-2-3-4-12-24(31)34-20(19-30-25(32)21-9-5-6-10-22(21)26(30)33)18-28-14-16-29(17-15-28)23-11-7-8-13-27-23/h5-8,11,13,20,32-33H,2-4,9-10,12,14-19H2,1H3
InChIKeyYDHAFAWRZLCANQ-UHFFFAOYSA-N
XLogP3.26
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate
CID 54333508
[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] tetradecanoate
CID 54535162
[1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate
CID 22828264
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate
CID 22828265
bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
CID 6448275
[1-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] 3-phenylpropanoate
CID 54040409
but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate
CID 70514159
[1-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 57081189
[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate
CID 13342960
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
CID 13304562
methyl 2-(4-pyridin-2-ylpiperazin-1-yl)acetate
CID 6469766
1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-amine
CID 43650423

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
The IUPAC name of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate (CID 54502302) is [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate.
What is the SMILES notation for [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
The canonical SMILES for [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate is CCCCCC(=O)OC(CN1CCN(c2ccccn2)CC1)Cn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
The InChIKey is YDHAFAWRZLCANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-2-3-4-12-24(31)34-20(19-30-25(32)21-9-5-6-10-22(21)26(30)33)18-28-14-16-29(17-15-28)23-11-7-8-13-27-23/h5-8,11,13,20,32-33H,2-4,9-10,12,14-19H2,1H3.
What are the key properties of [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate?
[1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate has a molecular weight of 468.60 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] hexanoate is sourced from PubChem (CID 54502302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).