1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C25H31NO2 — CID 145030830

IUPAC1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(C2=CCCCCC2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H31NO2/c27-24(18-26-15-14-21-10-5-6-11-23(21)17-26)19-28-25-13-7-12-22(16-25)20-8-3-1-2-4-9-20/h5-8,10-13,16,24,27H,1-4,9,14-15,17-19H2
InChIKeyLYACKOOFFXCVGJ-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.83
Rot. Bonds6

About 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 145030830) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
PubChem CID145030830
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
SMILESOC(COc1cccc(C2=CCCCCC2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H31NO2/c27-24(18-26-15-14-21-10-5-6-11-23(21)17-26)19-28-25-13-7-12-22(16-25)20-8-3-1-2-4-9-20/h5-8,10-13,16,24,27H,1-4,9,14-15,17-19H2
InChIKeyLYACKOOFFXCVGJ-UHFFFAOYSA-N
XLogP4.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol with MolForge

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
1-[3-[3-chloro-5-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335271
1-[3-[2-chloro-5-(trifluoromethoxy)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90248314
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-methylthieno[3,2-d]pyrazol-3-yl)phenoxy]propan-2-ol
CID 70037857
1-[4-[(cyclopentylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45174990
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The IUPAC name of 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 145030830) is 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.
What is the SMILES notation for 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The canonical SMILES for 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(COc1cccc(C2=CCCCCC2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
The InChIKey is LYACKOOFFXCVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c27-24(18-26-15-14-21-10-5-6-11-23(21)17-26)19-28-25-13-7-12-22(16-25)20-8-3-1-2-4-9-20/h5-8,10-13,16,24,27H,1-4,9,14-15,17-19H2.
What are the key properties of 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?
1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 377.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohepten-1-yl)phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 145030830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).