(5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol

C14H21NO2 — CID 10354057

IUPAC(5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
SMILESC/C=C/C=C1\C=CC2NCC(CC)C(O)C12O
InChIInChI=1S/C14H21NO2/c1-3-5-6-11-7-8-12-14(11,17)13(16)10(4-2)9-15-12/h3,5-8,10,12-13,15-17H,4,9H2,1-2H3/b5-3+,11-6+
InChIKeyHZSZGECQJDGGRQ-JFDBYLHYSA-N
MW235.33 g/mol
LogP1.15
Rot. Bonds2

About (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol

(5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol (PubChem CID 10354057) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol.

Molecular Properties

Compound Name(5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
PubChem CID10354057
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
SMILESC/C=C/C=C1\C=CC2NCC(CC)C(O)C12O
InChIInChI=1S/C14H21NO2/c1-3-5-6-11-7-8-12-14(11,17)13(16)10(4-2)9-15-12/h3,5-8,10,12-13,15-17H,4,9H2,1-2H3/b5-3+,11-6+
InChIKeyHZSZGECQJDGGRQ-JFDBYLHYSA-N
XLogP1.15
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol 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 (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol?
The IUPAC name of (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol (CID 10354057) is (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol.
What is the SMILES notation for (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol?
The canonical SMILES for (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol is C/C=C/C=C1\C=CC2NCC(CC)C(O)C12O.
What is the InChIKey of (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol?
The InChIKey is HZSZGECQJDGGRQ-JFDBYLHYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-5-6-11-7-8-12-14(11,17)13(16)10(4-2)9-15-12/h3,5-8,10,12-13,15-17H,4,9H2,1-2H3/b5-3+,11-6+.
What are the key properties of (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol?
(5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol has a molecular weight of 235.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol is sourced from PubChem (CID 10354057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).