5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C23H39NO3 — CID 66838166

IUPAC5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(C)CCC(O)CC3CN3CCOCC3)CCC12C
InChIInChI=1S/C23H39NO3/c1-16-4-5-19-21(26)20(7-9-22(16,19)2)23(3)8-6-18(25)14-17(23)15-24-10-12-27-13-11-24/h17-21,25-26H,1,4-15H2,2-3H3
InChIKeyHLRPLDGYRFUXJX-UHFFFAOYSA-N
MW377.57 g/mol
LogP3.23
Rot. Bonds3

About 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 66838166) has the molecular formula C23H39NO3 and a molecular weight of 377.57 g/mol. Its IUPAC name is 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID66838166
Molecular FormulaC23H39NO3
Molecular Weight377.57 g/mol
Exact Mass377.29
IUPAC Name5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2C(O)C(C3(C)CCC(O)CC3CN3CCOCC3)CCC12C
InChIInChI=1S/C23H39NO3/c1-16-4-5-19-21(26)20(7-9-22(16,19)2)23(3)8-6-18(25)14-17(23)15-24-10-12-27-13-11-24/h17-21,25-26H,1,4-15H2,2-3H3
InChIKeyHLRPLDGYRFUXJX-UHFFFAOYSA-N
XLogP3.23
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 66838166) is 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CCC2C(O)C(C3(C)CCC(O)CC3CN3CCOCC3)CCC12C.
What is the InChIKey of 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is HLRPLDGYRFUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO3/c1-16-4-5-19-21(26)20(7-9-22(16,19)2)23(3)8-6-18(25)14-17(23)15-24-10-12-27-13-11-24/h17-21,25-26H,1,4-15H2,2-3H3.
What are the key properties of 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 377.57 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-1-methyl-2-(morpholin-4-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 66838166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).