5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

C25H33NO2 — CID 90807214

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](C=CC=Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C25H33NO2/c1-26(2)25(28)15-9-7-13-20-16-21-18-24(27)22(23(21)17-20)14-8-6-12-19-10-4-3-5-11-19/h3-6,8,10-12,14,16,21-24,27H,7,9,13,15,17-18H2,1-2H3/t21-,22+,23-,24+/m0/s1
InChIKeyRTRFHRVVHMVAOM-UARRHKHWSA-N
MW379.54 g/mol
LogP4.85
Rot. Bonds8

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (PubChem CID 90807214) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
PubChem CID90807214
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
SMILESCN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](C=CC=Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C25H33NO2/c1-26(2)25(28)15-9-7-13-20-16-21-18-24(27)22(23(21)17-20)14-8-6-12-19-10-4-3-5-11-19/h3-6,8,10-12,14,16,21-24,27H,7,9,13,15,17-18H2,1-2H3/t21-,22+,23-,24+/m0/s1
InChIKeyRTRFHRVVHMVAOM-UARRHKHWSA-N
XLogP4.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide 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-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)buta-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91390705
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-3-oxo-3-phenylprop-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038586
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbut-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91588494
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-3-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038686
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91237420
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(5R)-5-methylnona-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91080690
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyhex-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91269767
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038739
5-[(3aS,5R,6R,6aS)-6-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 90711141
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91349310
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038734
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R,4S)-3-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 21038673

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide (CID 90807214) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is CN(C)C(=O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](C=CC=Cc3ccccc3)[C@H]2C1.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
The InChIKey is RTRFHRVVHMVAOM-UARRHKHWSA-N. The full InChI is InChI=1S/C25H33NO2/c1-26(2)25(28)15-9-7-13-20-16-21-18-24(27)22(23(21)17-20)14-8-6-12-19-10-4-3-5-11-19/h3-6,8,10-12,14,16,21-24,27H,7,9,13,15,17-18H2,1-2H3/t21-,22+,23-,24+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide has a molecular weight of 379.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-(4-phenylbuta-1,3-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 90807214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).