(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol

C25H32N4O2 — CID 25385262

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESCn1cc(CCNCc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)cn1
InChIInChI=1S/C25H32N4O2/c1-28-16-21(15-27-28)9-11-26-14-20-5-4-8-25(13-20)31-19-24(30)18-29-12-10-22-6-2-3-7-23(22)17-29/h2-8,13,15-16,24,26,30H,9-12,14,17-19H2,1H3/t24-/m0/s1
InChIKeyWBWPETXPBKZMJY-DEOSSOPVSA-N
MW420.56 g/mol
LogP2.55
Rot. Bonds10

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol (PubChem CID 25385262) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
PubChem CID25385262
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
SMILESCn1cc(CCNCc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)cn1
InChIInChI=1S/C25H32N4O2/c1-28-16-21(15-27-28)9-11-26-14-20-5-4-8-25(13-20)31-19-24(30)18-29-12-10-22-6-2-3-7-23(22)17-29/h2-8,13,15-16,24,26,30H,9-12,14,17-19H2,1H3/t24-/m0/s1
InChIKeyWBWPETXPBKZMJY-DEOSSOPVSA-N
XLogP2.55
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylmethyl)phenoxy]propan-2-ol
CID 45224061
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
(2R)-1-(azepan-1-yl)-3-[3-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29029502
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol (CID 25385262) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol is Cn1cc(CCNCc2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)cn1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is WBWPETXPBKZMJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-28-16-21(15-27-28)9-11-26-14-20-5-4-8-25(13-20)31-19-24(30)18-29-12-10-22-6-2-3-7-23(22)17-29/h2-8,13,15-16,24,26,30H,9-12,14,17-19H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 420.56 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 25385262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).