2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol

C22H30N2O4 — CID 45200143

IUPAC2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1ccccc1OCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H30N2O4/c25-14-20(15-26)23-11-18-6-3-4-8-22(18)28-16-21(27)13-24-10-9-17-5-1-2-7-19(17)12-24/h1-8,20-21,23,25-27H,9-16H2
InChIKeyVYMSEAWBMIASOW-UHFFFAOYSA-N
MW386.49 g/mol
LogP0.93
Rot. Bonds10

About 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol

2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol (PubChem CID 45200143) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol
PubChem CID45200143
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol
SMILESOCC(CO)NCc1ccccc1OCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H30N2O4/c25-14-20(15-26)23-11-18-6-3-4-8-22(18)28-16-21(27)13-24-10-9-17-5-1-2-7-19(17)12-24/h1-8,20-21,23,25-27H,9-16H2
InChIKeyVYMSEAWBMIASOW-UHFFFAOYSA-N
XLogP0.93
TPSA85.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol 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

(2S)-1-[2-[(cyclopropylmethylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 25298412
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
3-[2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]-1,3-oxazolidin-2-one
CID 45210908
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72898537
2-[[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methyl-methylamino]-N-methylacetamide
CID 97279494
N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 878808
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol?
The IUPAC name of 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol (CID 45200143) is 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol.
What is the SMILES notation for 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol?
The canonical SMILES for 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol is OCC(CO)NCc1ccccc1OCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol?
The InChIKey is VYMSEAWBMIASOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4/c25-14-20(15-26)23-11-18-6-3-4-8-22(18)28-16-21(27)13-24-10-9-17-5-1-2-7-19(17)12-24/h1-8,20-21,23,25-27H,9-16H2.
What are the key properties of 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol?
2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol has a molecular weight of 386.49 g/mol, XLogP of 0.93, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 45200143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).