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

C23H39NO2 — CID 66838188

IUPAC5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-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)CC3CN3CCCC3)CCC12C
InChIInChI=1S/C23H39NO2/c1-16-6-7-19-21(26)20(9-11-22(16,19)2)23(3)10-8-18(25)14-17(23)15-24-12-4-5-13-24/h17-21,25-26H,1,4-15H2,2-3H3
InChIKeyDYSZSRLYQMCTOT-UHFFFAOYSA-N
MW361.57 g/mol
LogP3.99
Rot. Bonds3

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

5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 66838188) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID66838188
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-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)CC3CN3CCCC3)CCC12C
InChIInChI=1S/C23H39NO2/c1-16-6-7-19-21(26)20(9-11-22(16,19)2)23(3)10-8-18(25)14-17(23)15-24-12-4-5-13-24/h17-21,25-26H,1,4-15H2,2-3H3
InChIKeyDYSZSRLYQMCTOT-UHFFFAOYSA-N
XLogP3.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R)-4-[(4S,7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 57890469
(1S,3S,4R)-4-[(4R,7aS)-4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 57890530
(1S,3S,4R)-4-[(4R,7aS)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexan-1-ol
CID 57890579
(4R,7aS)-5-[(1S,2S,4S)-2-(aminomethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 57890600
(1S,3S,4R)-4-[(3aS,7aR)-7a-methyl-1-methylidene-3a-(2-pyrrolidin-1-ylethyl)-2,3,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexane-1,3-diol
CID 58103736
5-[2-(aminomethyl)-1-ethyl-4-hydroxycyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838117
5-[2-(aminomethyl)-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838127
4-[4-[(dimethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 66838136
5-[4-hydroxy-1-methyl-2-[(2-methylpropylamino)methyl]cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838148
4-[7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838163
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
5-[4-hydroxy-2-[(2-hydroxyethylamino)methyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 66838182

Frequently Asked Questions

What is the IUPAC name of 5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 66838188) is 5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-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-(pyrrolidin-1-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-(pyrrolidin-1-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)CC3CN3CCCC3)CCC12C.
What is the InChIKey of 5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is DYSZSRLYQMCTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO2/c1-16-6-7-19-21(26)20(9-11-22(16,19)2)23(3)10-8-18(25)14-17(23)15-24-12-4-5-13-24/h17-21,25-26H,1,4-15H2,2-3H3.
What are the key properties of 5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 361.57 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 66838188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).