1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol

C30H54N2O2 — CID 123997459

IUPAC1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol
SMILESCOC1CC(CC(C)CCC(C)C)=CC2C(CCCCCC(N)O)CC(C3=CCCCC3)NC12
InChIInChI=1S/C30H54N2O2/c1-21(2)15-16-22(3)17-23-18-26-25(13-9-6-10-14-29(31)33)20-27(24-11-7-5-8-12-24)32-30(26)28(19-23)34-4/h11,18,21-22,25-30,32-33H,5-10,12-17,19-20,31H2,1-4H3
InChIKeyCFZDOOJHJRTWMJ-UHFFFAOYSA-N
MW474.77 g/mol
LogP6.48
Rot. Bonds13

About 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol

1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol (PubChem CID 123997459) has the molecular formula C30H54N2O2 and a molecular weight of 474.77 g/mol. Its IUPAC name is 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol.

Molecular Properties

Compound Name1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol
PubChem CID123997459
Molecular FormulaC30H54N2O2
Molecular Weight474.77 g/mol
Exact Mass474.42
IUPAC Name1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol
SMILESCOC1CC(CC(C)CCC(C)C)=CC2C(CCCCCC(N)O)CC(C3=CCCCC3)NC12
InChIInChI=1S/C30H54N2O2/c1-21(2)15-16-22(3)17-23-18-26-25(13-9-6-10-14-29(31)33)20-27(24-11-7-5-8-12-24)32-30(26)28(19-23)34-4/h11,18,21-22,25-30,32-33H,5-10,12-17,19-20,31H2,1-4H3
InChIKeyCFZDOOJHJRTWMJ-UHFFFAOYSA-N
XLogP6.48
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol?
The IUPAC name of 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol (CID 123997459) is 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol.
What is the SMILES notation for 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol?
The canonical SMILES for 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol is COC1CC(CC(C)CCC(C)C)=CC2C(CCCCCC(N)O)CC(C3=CCCCC3)NC12.
What is the InChIKey of 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol?
The InChIKey is CFZDOOJHJRTWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54N2O2/c1-21(2)15-16-22(3)17-23-18-26-25(13-9-6-10-14-29(31)33)20-27(24-11-7-5-8-12-24)32-30(26)28(19-23)34-4/h11,18,21-22,25-30,32-33H,5-10,12-17,19-20,31H2,1-4H3.
What are the key properties of 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol?
1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol has a molecular weight of 474.77 g/mol, XLogP of 6.48, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-6-[2-(cyclohexen-1-yl)-6-(2,5-dimethylhexyl)-8-methoxy-1,2,3,4,4a,7,8,8a-octahydroquinolin-4-yl]hexan-1-ol is sourced from PubChem (CID 123997459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).