(E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one

C26H41NO3 — CID 143524501

IUPAC(E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one
SMILESCC1CCC(C2(O)CCN(C(=O)[C@H](/C=C/C(O)C3C=CC=CC3)C(C)C)CC2)CC1
InChIInChI=1S/C26H41NO3/c1-19(2)23(13-14-24(28)21-7-5-4-6-8-21)25(29)27-17-15-26(30,16-18-27)22-11-9-20(3)10-12-22/h4-7,13-14,19-24,28,30H,8-12,15-18H2,1-3H3/b14-13+/t20?,21?,22?,23-,24?/m1/s1
InChIKeyQYTCPYSITGLXAW-AEYYNXRUSA-N
MW415.62 g/mol
LogP4.49
Rot. Bonds6

About (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one

(E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one (PubChem CID 143524501) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one.

Molecular Properties

Compound Name(E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one
PubChem CID143524501
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name(E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one
SMILESCC1CCC(C2(O)CCN(C(=O)[C@H](/C=C/C(O)C3C=CC=CC3)C(C)C)CC2)CC1
InChIInChI=1S/C26H41NO3/c1-19(2)23(13-14-24(28)21-7-5-4-6-8-21)25(29)27-17-15-26(30,16-18-27)22-11-9-20(3)10-12-22/h4-7,13-14,19-24,28,30H,8-12,15-18H2,1-3H3/b14-13+/t20?,21?,22?,23-,24?/m1/s1
InChIKeyQYTCPYSITGLXAW-AEYYNXRUSA-N
XLogP4.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(5-butyl-6-methylcyclohex-3-en-1-yl)-[4-[[(1R,6R)-6-ethyl-4-hydroxycyclohex-2-en-1-yl]methyl]piperidin-1-yl]methanone
CID 68340980
(2R)-4-(5-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-4-hydroxy-1-[4-(4-methylcyclohexa-1,5-dien-1-yl)piperidin-1-yl]-2-propan-2-ylbutan-1-one
CID 143524650

Frequently Asked Questions

What is the IUPAC name of (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one?
The IUPAC name of (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one (CID 143524501) is (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one.
What is the SMILES notation for (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one?
The canonical SMILES for (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one is CC1CCC(C2(O)CCN(C(=O)[C@H](/C=C/C(O)C3C=CC=CC3)C(C)C)CC2)CC1.
What is the InChIKey of (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one?
The InChIKey is QYTCPYSITGLXAW-AEYYNXRUSA-N. The full InChI is InChI=1S/C26H41NO3/c1-19(2)23(13-14-24(28)21-7-5-4-6-8-21)25(29)27-17-15-26(30,16-18-27)22-11-9-20(3)10-12-22/h4-7,13-14,19-24,28,30H,8-12,15-18H2,1-3H3/b14-13+/t20?,21?,22?,23-,24?/m1/s1.
What are the key properties of (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one?
(E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one has a molecular weight of 415.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-5-cyclohexa-2,4-dien-1-yl-5-hydroxy-1-[4-hydroxy-4-(4-methylcyclohexyl)piperidin-1-yl]-2-propan-2-ylpent-3-en-1-one is sourced from PubChem (CID 143524501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).