(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C26H37NO2 — CID 90952972

IUPAC(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@H](O)C=C[C@@H]2[C@H]3CC(CCC4CCNCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H37NO2/c1-18-3-2-4-20(13-18)15-23(28)7-8-24-25-16-21(14-22(25)17-26(24)29)6-5-19-9-11-27-12-10-19/h2-4,7-8,13-14,19,22-29H,5-6,9-12,15-17H2,1H3/t22-,23+,24+,25-,26+/m0/s1
InChIKeyAPOBKGHEHXMEPR-FMTGGWRCSA-N
MW395.59 g/mol
LogP4.18
Rot. Bonds7

About (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 90952972) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID90952972
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@H](O)C=C[C@@H]2[C@H]3CC(CCC4CCNCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H37NO2/c1-18-3-2-4-20(13-18)15-23(28)7-8-24-25-16-21(14-22(25)17-26(24)29)6-5-19-9-11-27-12-10-19/h2-4,7-8,13-14,19,22-29H,5-6,9-12,15-17H2,1H3/t22-,23+,24+,25-,26+/m0/s1
InChIKeyAPOBKGHEHXMEPR-FMTGGWRCSA-N
XLogP4.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol 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

(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90856685
(2R,3R,3aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91499366
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90933188
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038952
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038946
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(4-piperidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038785
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(5-pyrrolidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91568318
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-di(propan-2-yl)acetamide
CID 91238399
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(6-piperidin-1-ylhexyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91252688
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91249387
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038324
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038027

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 90952972) is (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(C[C@H](O)C=C[C@@H]2[C@H]3CC(CCC4CCNCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is APOBKGHEHXMEPR-FMTGGWRCSA-N. The full InChI is InChI=1S/C26H37NO2/c1-18-3-2-4-20(13-18)15-23(28)7-8-24-25-16-21(14-22(25)17-26(24)29)6-5-19-9-11-27-12-10-19/h2-4,7-8,13-14,19,22-29H,5-6,9-12,15-17H2,1H3/t22-,23+,24+,25-,26+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 395.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 90952972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).