(2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol

C21H33NO3 — CID 97348009

IUPAC(2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol
SMILESCC(C)(C)c1ccc2c(c1)CN(C[C@@H](O)COC1CCOCC1)CC2
InChIInChI=1S/C21H33NO3/c1-21(2,3)18-5-4-16-6-9-22(13-17(16)12-18)14-19(23)15-25-20-7-10-24-11-8-20/h4-5,12,19-20,23H,6-11,13-15H2,1-3H3/t19-/m1/s1
InChIKeyPXFGYVUUDVBBCL-LJQANCHMSA-N
MW347.50 g/mol
LogP2.90
Rot. Bonds5

About (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol

(2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol (PubChem CID 97348009) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol
PubChem CID97348009
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name(2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol
SMILESCC(C)(C)c1ccc2c(c1)CN(C[C@@H](O)COC1CCOCC1)CC2
InChIInChI=1S/C21H33NO3/c1-21(2,3)18-5-4-16-6-9-22(13-17(16)12-18)14-19(23)15-25-20-7-10-24-11-8-20/h4-5,12,19-20,23H,6-11,13-15H2,1-3H3/t19-/m1/s1
InChIKeyPXFGYVUUDVBBCL-LJQANCHMSA-N
XLogP2.90
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol with MolForge

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Related Compounds

1-(cyclopentyloxy)-3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-propanol hydrochloride
CID 44117049
1-(cyclohexylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335143
1-(cyclopropylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335147
1-(1-benzylpiperidin-4-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335283
1-(cycloheptyloxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335311
1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol
CID 4678342
1-(Oxan-4-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
CID 90335183
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((1-methylpiperidin-2-yl)methoxy)propan-2-ol
CID 90335193
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((1-methylpiperidin-4-yl)oxy)propan-2-ol
CID 90335200
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((tetrahydro-2H-pyran-2-yl)methoxy)propan-2-ol
CID 90335264
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-((tetrahydrofuran-2-yl)methoxy)propan-2-ol
CID 90335302
3-(Adamantanylmethoxy)-1-(2-1,2,3,4-tetrahydroisoquinolyl)propan-2-ol
CID 16456321

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol?
The IUPAC name of (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol (CID 97348009) is (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol?
The canonical SMILES for (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol is CC(C)(C)c1ccc2c(c1)CN(C[C@@H](O)COC1CCOCC1)CC2.
What is the InChIKey of (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol?
The InChIKey is PXFGYVUUDVBBCL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H33NO3/c1-21(2,3)18-5-4-16-6-9-22(13-17(16)12-18)14-19(23)15-25-20-7-10-24-11-8-20/h4-5,12,19-20,23H,6-11,13-15H2,1-3H3/t19-/m1/s1.
What are the key properties of (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol?
(2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol has a molecular weight of 347.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-(oxan-4-yloxy)propan-2-ol is sourced from PubChem (CID 97348009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).