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

C26H35NO2 — CID 91390705

IUPAC5-[(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
SMILESCc1cccc(C=CC=C[C@@H]2[C@H]3CC(CCCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H35NO2/c1-19-9-8-12-20(15-19)10-4-6-13-23-24-17-21(16-22(24)18-25(23)28)11-5-7-14-26(29)27(2)3/h4,6,8-10,12-13,15-16,22-25,28H,5,7,11,14,17-18H2,1-3H3/t22-,23+,24-,25+/m0/s1
InChIKeyAPCJMBFSWQQKCZ-FQUZAXHOSA-N
MW393.57 g/mol
LogP5.16
Rot. Bonds8

About 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

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 (PubChem CID 91390705) has the molecular formula C26H35NO2 and a molecular weight of 393.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID91390705
Molecular FormulaC26H35NO2
Molecular Weight393.57 g/mol
Exact Mass393.27
IUPAC Name5-[(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
SMILESCc1cccc(C=CC=C[C@@H]2[C@H]3CC(CCCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H35NO2/c1-19-9-8-12-20(15-19)10-4-6-13-23-24-17-21(16-22(24)18-25(23)28)11-5-7-14-26(29)27(2)3/h4,6,8-10,12-13,15-16,22-25,28H,5,7,11,14,17-18H2,1-3H3/t22-,23+,24-,25+/m0/s1
InChIKeyAPCJMBFSWQQKCZ-FQUZAXHOSA-N
XLogP5.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.57
LogP ≤ 55.16
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'}

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Related Compounds

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
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-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 90925532
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
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide
CID 91321345
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-hydroxy-3-methyl-4-phenylbut-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide
CID 91237420
4-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-dimethylbutanamide
CID 91012684
5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
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
3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide
CID 21038136
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C=CC=C[C@@H]2[C@H]3CC(CCCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 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?
The InChIKey is APCJMBFSWQQKCZ-FQUZAXHOSA-N. The full InChI is InChI=1S/C26H35NO2/c1-19-9-8-12-20(15-19)10-4-6-13-23-24-17-21(16-22(24)18-25(23)28)11-5-7-14-26(29)27(2)3/h4,6,8-10,12-13,15-16,22-25,28H,5,7,11,14,17-18H2,1-3H3/t22-,23+,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 393.57 g/mol, XLogP of 5.16, 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-(3-methylphenyl)buta-1,3-dienyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 91390705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).