1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol

C17H27NO3 — CID 110909734

IUPAC1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol
SMILESCCOc1ccc2c(c1)CN(CC(O)COC(C)C)CC2
InChIInChI=1S/C17H27NO3/c1-4-20-17-6-5-14-7-8-18(10-15(14)9-17)11-16(19)12-21-13(2)3/h5-6,9,13,16,19H,4,7-8,10-12H2,1-3H3
InChIKeyZRSBGTKFINQOLQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.23
Rot. Bonds7

About 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol

1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol (PubChem CID 110909734) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol
PubChem CID110909734
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol
SMILESCCOc1ccc2c(c1)CN(CC(O)COC(C)C)CC2
InChIInChI=1S/C17H27NO3/c1-4-20-17-6-5-14-7-8-18(10-15(14)9-17)11-16(19)12-21-13(2)3/h5-6,9,13,16,19H,4,7-8,10-12H2,1-3H3
InChIKeyZRSBGTKFINQOLQ-UHFFFAOYSA-N
XLogP2.23
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
2-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 97235190
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-[3-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrrolidin-2-one
CID 111116480
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-[4-(4-ethoxyphenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 3809225
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
1-(4-chloro-3-methylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride
CID 2944905
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629003
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279784
2-[2-(difluoromethylsulfonyl)phenyl]-7-ethoxy-3,4-dihydro-1H-isoquinoline
CID 133304233
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-1-yl]propan-2-ol
CID 1051437

Frequently Asked Questions

What is the IUPAC name of 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol (CID 110909734) is 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol is CCOc1ccc2c(c1)CN(CC(O)COC(C)C)CC2.
What is the InChIKey of 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol?
The InChIKey is ZRSBGTKFINQOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-20-17-6-5-14-7-8-18(10-15(14)9-17)11-16(19)12-21-13(2)3/h5-6,9,13,16,19H,4,7-8,10-12H2,1-3H3.
What are the key properties of 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol?
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 110909734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).