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

C26H38N2O2 — CID 21038136

IUPAC3-[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
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCNCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H38N2O2/c1-19-7-6-9-20(15-19)8-4-5-10-23-24-17-21(16-22(24)18-25(23)29)11-13-27-14-12-26(30)28(2)3/h5-7,9-10,15-16,22-25,27,29H,4,8,11-14,17-18H2,1-3H3/b10-5+/t22-,23+,24-,25+/m0/s1
InChIKeyGNAQOWPESWGYRO-FTHOKTIUSA-N
MW410.60 g/mol
LogP3.89
Rot. Bonds10

About 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

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 (PubChem CID 21038136) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID21038136
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name3-[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
SMILESCc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCNCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H38N2O2/c1-19-7-6-9-20(15-19)8-4-5-10-23-24-17-21(16-22(24)18-25(23)29)11-13-27-14-12-26(30)28(2)3/h5-7,9-10,15-16,22-25,27,29H,4,8,11-14,17-18H2,1-3H3/b10-5+/t22-,23+,24-,25+/m0/s1
InChIKeyGNAQOWPESWGYRO-FTHOKTIUSA-N
XLogP3.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CC/C=C/[C@@H]2[C@H]3CC(CCNCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 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?
The InChIKey is GNAQOWPESWGYRO-FTHOKTIUSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-19-7-6-9-20(15-19)8-4-5-10-23-24-17-21(16-22(24)18-25(23)29)11-13-27-14-12-26(30)28(2)3/h5-7,9-10,15-16,22-25,27,29H,4,8,11-14,17-18H2,1-3H3/b10-5+/t22-,23+,24-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 410.60 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21038136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).