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

C28H42N2O2 — CID 21038143

IUPAC(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCNCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H42N2O2/c1-21-6-5-7-22(16-21)18-25(31)8-9-26-27-19-23(17-24(27)20-28(26)32)10-11-29-12-15-30-13-3-2-4-14-30/h5-9,16-17,24-29,31-32H,2-4,10-15,18-20H2,1H3/b9-8+/t24-,25-,26+,27-,28+/m0/s1
InChIKeyRPCXPXGBGJVWKF-FLZTXUGZSA-N
MW438.66 g/mol
LogP3.86
Rot. Bonds10

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

(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038143) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038143
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCNCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H42N2O2/c1-21-6-5-7-22(16-21)18-25(31)8-9-26-27-19-23(17-24(27)20-28(26)32)10-11-29-12-15-30-13-3-2-4-14-30/h5-9,16-17,24-29,31-32H,2-4,10-15,18-20H2,1H3/b9-8+/t24-,25-,26+,27-,28+/m0/s1
InChIKeyRPCXPXGBGJVWKF-FLZTXUGZSA-N
XLogP3.86
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-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-[(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-(6-piperidin-1-ylhexyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91252688
(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
(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
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038034
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91288265
(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
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide
CID 21039374
(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
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
CID 21038238
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-piperidin-1-ylpropan-1-one
CID 90862278

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038143) is (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCNCCN4CCCCC4)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is RPCXPXGBGJVWKF-FLZTXUGZSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-21-6-5-7-22(16-21)18-25(31)8-9-26-27-19-23(17-24(27)20-28(26)32)10-11-29-12-15-30-13-3-2-4-14-30/h5-9,16-17,24-29,31-32H,2-4,10-15,18-20H2,1H3/b9-8+/t24-,25-,26+,27-,28+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 438.66 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).