1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde

C19H26FN3O5 — CID 155671647

IUPAC1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2cc3c(cc2F)C(O)N(C2CCC(O)NC2O)C3O)CC1
InChIInChI=1S/C19H26FN3O5/c20-13-7-11-12(8-15(13)22-5-3-10(9-24)4-6-22)19(28)23(18(11)27)14-1-2-16(25)21-17(14)26/h7-10,14,16-19,21,25-28H,1-6H2
InChIKeyQWAUNZYAJJFVNU-UHFFFAOYSA-N
MW395.43 g/mol
LogP-0.07
Rot. Bonds3

About 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde

1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde (PubChem CID 155671647) has the molecular formula C19H26FN3O5 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
PubChem CID155671647
Molecular FormulaC19H26FN3O5
Molecular Weight395.43 g/mol
Exact Mass395.19
IUPAC Name1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2cc3c(cc2F)C(O)N(C2CCC(O)NC2O)C3O)CC1
InChIInChI=1S/C19H26FN3O5/c20-13-7-11-12(8-15(13)22-5-3-10(9-24)4-6-22)19(28)23(18(11)27)14-1-2-16(25)21-17(14)26/h7-10,14,16-19,21,25-28H,1-6H2
InChIKeyQWAUNZYAJJFVNU-UHFFFAOYSA-N
XLogP-0.07
TPSA116.50 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde (CID 155671647) is 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde is O=CC1CCN(c2cc3c(cc2F)C(O)N(C2CCC(O)NC2O)C3O)CC1.
What is the InChIKey of 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde?
The InChIKey is QWAUNZYAJJFVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O5/c20-13-7-11-12(8-15(13)22-5-3-10(9-24)4-6-22)19(28)23(18(11)27)14-1-2-16(25)21-17(14)26/h7-10,14,16-19,21,25-28H,1-6H2.
What are the key properties of 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde?
1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde has a molecular weight of 395.43 g/mol, XLogP of -0.07, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dihydroxypiperidin-3-yl)-6-fluoro-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde is sourced from PubChem (CID 155671647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).