1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol

C23H23FN4O3 — CID 166157581

IUPAC1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol
SMILESC=Nc1c(/C(=N\CO)N2CCC(O)CC2)cnc(-c2cc(O)cc3ccccc23)c1F
InChIInChI=1S/C23H23FN4O3/c1-25-21-19(23(27-13-29)28-8-6-15(30)7-9-28)12-26-22(20(21)24)18-11-16(31)10-14-4-2-3-5-17(14)18/h2-5,10-12,15,29-31H,1,6-9,13H2/b27-23+
InChIKeyIMORTHPKGANHDC-SLEBQGDGSA-N
MW422.46 g/mol
LogP3.23
Rot. Bonds4

About 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol

1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol (PubChem CID 166157581) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol
PubChem CID166157581
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol
SMILESC=Nc1c(/C(=N\CO)N2CCC(O)CC2)cnc(-c2cc(O)cc3ccccc23)c1F
InChIInChI=1S/C23H23FN4O3/c1-25-21-19(23(27-13-29)28-8-6-15(30)7-9-28)12-26-22(20(21)24)18-11-16(31)10-14-4-2-3-5-17(14)18/h2-5,10-12,15,29-31H,1,6-9,13H2/b27-23+
InChIKeyIMORTHPKGANHDC-SLEBQGDGSA-N
XLogP3.23
TPSA101.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol?
The IUPAC name of 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol (CID 166157581) is 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol.
What is the SMILES notation for 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol?
The canonical SMILES for 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol is C=Nc1c(/C(=N\CO)N2CCC(O)CC2)cnc(-c2cc(O)cc3ccccc23)c1F.
What is the InChIKey of 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol?
The InChIKey is IMORTHPKGANHDC-SLEBQGDGSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-25-21-19(23(27-13-29)28-8-6-15(30)7-9-28)12-26-22(20(21)24)18-11-16(31)10-14-4-2-3-5-17(14)18/h2-5,10-12,15,29-31H,1,6-9,13H2/b27-23+.
What are the key properties of 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol?
1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol has a molecular weight of 422.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-C-[5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(methylideneamino)-3-pyridinyl]-N-(hydroxymethyl)carbonimidoyl]piperidin-4-ol is sourced from PubChem (CID 166157581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).