[3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol

C18H27NO2 — CID 110028068

IUPAC[3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol
SMILESCC(C)(C)c1ccc2c(c1)CN(CC1(CO)COC1)CC2
InChIInChI=1S/C18H27NO2/c1-17(2,3)16-5-4-14-6-7-19(9-15(14)8-16)10-18(11-20)12-21-13-18/h4-5,8,20H,6-7,9-13H2,1-3H3
InChIKeyGUDGYLITBJJXEM-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.35
Rot. Bonds3

About [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol

[3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol (PubChem CID 110028068) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol
PubChem CID110028068
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol
SMILESCC(C)(C)c1ccc2c(c1)CN(CC1(CO)COC1)CC2
InChIInChI=1S/C18H27NO2/c1-17(2,3)16-5-4-14-6-7-19(9-15(14)8-16)10-18(11-20)12-21-13-18/h4-5,8,20H,6-7,9-13H2,1-3H3
InChIKeyGUDGYLITBJJXEM-UHFFFAOYSA-N
XLogP2.35
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol (CID 110028068) is [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol is CC(C)(C)c1ccc2c(c1)CN(CC1(CO)COC1)CC2.
What is the InChIKey of [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol?
The InChIKey is GUDGYLITBJJXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2,3)16-5-4-14-6-7-19(9-15(14)8-16)10-18(11-20)12-21-13-18/h4-5,8,20H,6-7,9-13H2,1-3H3.
What are the key properties of [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol?
[3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol has a molecular weight of 289.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 110028068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).