(1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

C24H38N2O2 — CID 173250545

IUPAC(1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCC(=C[C@H]1CC[C@]2(O)C[C@@H](c3ccccc3)CC[C@]12C)CNOCCN(C)C
InChIInChI=1S/C24H38N2O2/c1-19(18-25-28-15-14-26(3)4)16-22-11-13-24(27)17-21(10-12-23(22,24)2)20-8-6-5-7-9-20/h5-9,16,21-22,25,27H,10-15,17-18H2,1-4H3/t21-,22+,23+,24-/m0/s1
InChIKeyXECSVDOGYOJKJS-KEZOAJOQSA-N
MW386.58 g/mol
LogP4.13
Rot. Bonds8

About (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol

(1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (PubChem CID 173250545) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.

Molecular Properties

Compound Name(1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
PubChem CID173250545
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name(1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
SMILESCC(=C[C@H]1CC[C@]2(O)C[C@@H](c3ccccc3)CC[C@]12C)CNOCCN(C)C
InChIInChI=1S/C24H38N2O2/c1-19(18-25-28-15-14-26(3)4)16-22-11-13-24(27)17-21(10-12-23(22,24)2)20-8-6-5-7-9-20/h5-9,16,21-22,25,27H,10-15,17-18H2,1-4H3/t21-,22+,23+,24-/m0/s1
InChIKeyXECSVDOGYOJKJS-KEZOAJOQSA-N
XLogP4.13
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The IUPAC name of (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol (CID 173250545) is (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol.
What is the SMILES notation for (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The canonical SMILES for (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is CC(=C[C@H]1CC[C@]2(O)C[C@@H](c3ccccc3)CC[C@]12C)CNOCCN(C)C.
What is the InChIKey of (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
The InChIKey is XECSVDOGYOJKJS-KEZOAJOQSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-19(18-25-28-15-14-26(3)4)16-22-11-13-24(27)17-21(10-12-23(22,24)2)20-8-6-5-7-9-20/h5-9,16,21-22,25,27H,10-15,17-18H2,1-4H3/t21-,22+,23+,24-/m0/s1.
What are the key properties of (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol?
(1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol has a molecular weight of 386.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5S,7aR)-1-[3-[2-(dimethylamino)ethoxyamino]-2-methylprop-1-enyl]-7a-methyl-5-phenyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol is sourced from PubChem (CID 173250545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).