1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol

C25H27N3O2 — CID 139435330

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol
SMILESOC(CNC1OC1c1ccc(-c2ccccn2)cc1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O2/c29-22(17-28-14-12-18-5-1-2-6-21(18)16-28)15-27-25-24(30-25)20-10-8-19(9-11-20)23-7-3-4-13-26-23/h1-11,13,22,24-25,27,29H,12,14-17H2
InChIKeyBQPMABLNPRBELW-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.15
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol (PubChem CID 139435330) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol
PubChem CID139435330
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol
SMILESOC(CNC1OC1c1ccc(-c2ccccn2)cc1)CN1CCc2ccccc2C1
InChIInChI=1S/C25H27N3O2/c29-22(17-28-14-12-18-5-1-2-6-21(18)16-28)15-27-25-24(30-25)20-10-8-19(9-11-20)23-7-3-4-13-26-23/h1-11,13,22,24-25,27,29H,12,14-17H2
InChIKeyBQPMABLNPRBELW-UHFFFAOYSA-N
XLogP3.15
TPSA60.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylpyrazol-1-yl)propan-2-ol
CID 167840449
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]propan-2-ol
CID 90241740
2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]propan-2-ol
CID 133489496
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-methylfuran-2-yl)methylamino]propan-2-ol
CID 110890001
(2S)-1-[(2,3-dichlorophenyl)methylamino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 38054750
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-piperidin-4-ylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
CID 90335455
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol (CID 139435330) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol is OC(CNC1OC1c1ccc(-c2ccccn2)cc1)CN1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol?
The InChIKey is BQPMABLNPRBELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c29-22(17-28-14-12-18-5-1-2-6-21(18)16-28)15-27-25-24(30-25)20-10-8-19(9-11-20)23-7-3-4-13-26-23/h1-11,13,22,24-25,27,29H,12,14-17H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol has a molecular weight of 401.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[3-(4-pyridin-2-ylphenyl)oxiran-2-yl]amino]propan-2-ol is sourced from PubChem (CID 139435330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).