(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol

C25H35N3O3 — CID 29028407

IUPAC(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESO[C@@H](COc1cccc(CNCCN2CCOCC2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H35N3O3/c29-24(19-28-10-8-22-5-1-2-6-23(22)18-28)20-31-25-7-3-4-21(16-25)17-26-9-11-27-12-14-30-15-13-27/h1-7,16,24,26,29H,8-15,17-20H2/t24-/m1/s1
InChIKeyDVLJAOGQWHUWGC-XMMPIXPASA-N
MW425.57 g/mol
LogP1.91
Rot. Bonds10

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 29028407) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
PubChem CID29028407
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
SMILESO[C@@H](COc1cccc(CNCCN2CCOCC2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H35N3O3/c29-24(19-28-10-8-22-5-1-2-6-23(22)18-28)20-31-25-7-3-4-21(16-25)17-26-9-11-27-12-14-30-15-13-27/h1-7,16,24,26,29H,8-15,17-20H2/t24-/m1/s1
InChIKeyDVLJAOGQWHUWGC-XMMPIXPASA-N
XLogP1.91
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
CID 26406279
1-morpholin-4-yl-3-[3-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 45204618
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 25385262
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(oxan-4-yl)ethyl]phenoxy]propan-2-ol
CID 147366412
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
(2R)-1-[3-[[(4-methylsulfanylphenyl)methylamino]methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 30851994
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112
1-[3-(aminomethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 43253326
(2R)-1-[3-[(2-imidazo[1,2-a]pyrimidin-2-ylethylamino)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 28957196

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol (CID 29028407) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol is O[C@@H](COc1cccc(CNCCN2CCOCC2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is DVLJAOGQWHUWGC-XMMPIXPASA-N. The full InChI is InChI=1S/C25H35N3O3/c29-24(19-28-10-8-22-5-1-2-6-23(22)18-28)20-31-25-7-3-4-21(16-25)17-26-9-11-27-12-14-30-15-13-27/h1-7,16,24,26,29H,8-15,17-20H2/t24-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol?
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 425.57 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 29028407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).