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

C12H17NO2 — CID 163187875

IUPAC(4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
SMILESC/C=C/C=C1\C=C[C@H]2NCC[C@H](O)[C@@]12O
InChIInChI=1S/C12H17NO2/c1-2-3-4-9-5-6-10-12(9,15)11(14)7-8-13-10/h2-6,10-11,13-15H,7-8H2,1H3/b3-2+,9-4+/t10-,11+,12-/m1/s1
InChIKeyARZACIBPCRSMMK-BYXYKIIKSA-N
MW207.27 g/mol
LogP0.51
Rot. Bonds1

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

(4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol (PubChem CID 163187875) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol.

Molecular Properties

Compound Name(4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
PubChem CID163187875
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
SMILESC/C=C/C=C1\C=C[C@H]2NCC[C@H](O)[C@@]12O
InChIInChI=1S/C12H17NO2/c1-2-3-4-9-5-6-10-12(9,15)11(14)7-8-13-10/h2-6,10-11,13-15H,7-8H2,1H3/b3-2+,9-4+/t10-,11+,12-/m1/s1
InChIKeyARZACIBPCRSMMK-BYXYKIIKSA-N
XLogP0.51
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol with MolForge

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Launch Full Analysis

Related Compounds

(5E)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
CID 10354057
(4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridin-4a-ol
CID 163188785
(1S,2S,3S,6R)-6-(2-ethylbutylamino)cyclohex-4-ene-1,2,3-triol
CID 127034625
1-[1-(Ethylamino)ethyl]cyclohexa-3,5-diene-1,2-diol
CID 67420179
1-[2-(Ethylamino)ethyl]cyclohexa-3,5-diene-1,2-diol
CID 67420181
1-(1-Hydroxyethyl)-6-(methylamino)cyclohexa-2,4-dien-1-ol
CID 69744657
5-but-2-enylidene-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
CID 85119508
(5Z)-5-[(E)-but-2-enylidene]-3-ethyl-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol
CID 121434192
ethane;4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3-methoxypiperidin-4-ol
CID 141861804
4-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-4-ethoxypiperidin-3-ol
CID 143402006
ethane;4-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-methoxypiperidin-3-ol
CID 143402022
1-[(1R)-1-hydroxyethyl]-6-(methylamino)cyclohexa-2,4-dien-1-ol
CID 153700942

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol?
The IUPAC name of (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol (CID 163187875) is (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol.
What is the SMILES notation for (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol?
The canonical SMILES for (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol is C/C=C/C=C1\C=C[C@H]2NCC[C@H](O)[C@@]12O.
What is the InChIKey of (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol?
The InChIKey is ARZACIBPCRSMMK-BYXYKIIKSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-4-9-5-6-10-12(9,15)11(14)7-8-13-10/h2-6,10-11,13-15H,7-8H2,1H3/b3-2+,9-4+/t10-,11+,12-/m1/s1.
What are the key properties of (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol?
(4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol has a molecular weight of 207.27 g/mol, XLogP of 0.51, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5E,7aR)-5-[(E)-but-2-enylidene]-2,3,4,7a-tetrahydro-1H-cyclopenta[b]pyridine-4,4a-diol is sourced from PubChem (CID 163187875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).