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

C26H38N2O2 — CID 91012684

IUPAC4-[[(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
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(CNCCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H38N2O2/c1-19-8-6-10-20(14-19)9-4-5-11-23-24-16-21(15-22(24)17-25(23)29)18-27-13-7-12-26(30)28(2)3/h5-6,8,10-11,14-15,22-25,27,29H,4,7,9,12-13,16-18H2,1-3H3/t22-,23+,24-,25+/m0/s1
InChIKeySJYGZHJIELXQTA-FQUZAXHOSA-N
MW410.60 g/mol
LogP3.89
Rot. Bonds10

About 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

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 (PubChem CID 91012684) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID91012684
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name4-[[(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
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(CNCCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C26H38N2O2/c1-19-8-6-10-20(14-19)9-4-5-11-23-24-16-21(15-22(24)17-25(23)29)18-27-13-7-12-26(30)28(2)3/h5-6,8,10-11,14-15,22-25,27,29H,4,7,9,12-13,16-18H2,1-3H3/t22-,23+,24-,25+/m0/s1
InChIKeySJYGZHJIELXQTA-FQUZAXHOSA-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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Related Compounds

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
3-[[(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-di(propan-2-yl)propanamide
CID 91044695
4-[[(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]methylamino]-N,N-dimethylbutanamide
CID 91388990
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
CID 91370414
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
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 21039271
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 21038283
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-[(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-(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)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide
CID 21038460
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039157

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CNCCCC(=O)N(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 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?
The InChIKey is SJYGZHJIELXQTA-FQUZAXHOSA-N. The full InChI is InChI=1S/C26H38N2O2/c1-19-8-6-10-20(14-19)9-4-5-11-23-24-16-21(15-22(24)17-25(23)29)18-27-13-7-12-26(30)28(2)3/h5-6,8,10-11,14-15,22-25,27,29H,4,7,9,12-13,16-18H2,1-3H3/t22-,23+,24-,25+/m0/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 91012684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).