1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol

C19H33NO3 — CID 110882493

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol
SMILESCOC1CCN(CC(O)COCC2=CCC3CC2C3(C)C)CC1
InChIInChI=1S/C19H33NO3/c1-19(2)15-5-4-14(18(19)10-15)12-23-13-16(21)11-20-8-6-17(22-3)7-9-20/h4,15-18,21H,5-13H2,1-3H3
InChIKeyQHJRZUISFWOABZ-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.47
Rot. Bonds7

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol (PubChem CID 110882493) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol
PubChem CID110882493
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol
SMILESCOC1CCN(CC(O)COCC2=CCC3CC2C3(C)C)CC1
InChIInChI=1S/C19H33NO3/c1-19(2)15-5-4-14(18(19)10-15)12-23-13-16(21)11-20-8-6-17(22-3)7-9-20/h4,15-18,21H,5-13H2,1-3H3
InChIKeyQHJRZUISFWOABZ-UHFFFAOYSA-N
XLogP2.47
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 124783377
(3R)-1-[(2S)-3-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-2-hydroxypropyl]pyrrolidine-3-sulfonamide
CID 100880768
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-2-ol
CID 60501626
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 32866284
ethyl 4-[3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate;oxalic acid
CID 2997994
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[4-(2-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 78782768
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 2116143
(2S)-1-(cyclopropylamino)-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 99849333
(2R)-1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]propan-2-ol
CID 129419971
1-(4-methoxypiperidin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110882492
(2R)-1-[[(2R)-2-(dimethylamino)-2-phenylethyl]amino]-3-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 11939676
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]propan-2-ol
CID 4000512

Frequently Asked Questions

What is the IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol (CID 110882493) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol is COC1CCN(CC(O)COCC2=CCC3CC2C3(C)C)CC1.
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol?
The InChIKey is QHJRZUISFWOABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-19(2)15-5-4-14(18(19)10-15)12-23-13-16(21)11-20-8-6-17(22-3)7-9-20/h4,15-18,21H,5-13H2,1-3H3.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol has a molecular weight of 323.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methoxy]-3-(4-methoxypiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 110882493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).