2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal

C20H26N4O3 — CID 123697580

IUPAC2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal
SMILESNc1ncccc1OC(C=O)CNCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H26N4O3/c21-20-19(6-3-8-23-20)27-18(14-25)11-22-10-17(26)13-24-9-7-15-4-1-2-5-16(15)12-24/h1-6,8,14,17-18,22,26H,7,9-13H2,(H2,21,23)
InChIKeyQMLOOXDEWLUMHN-UHFFFAOYSA-N
MW370.45 g/mol
LogP0.62
Rot. Bonds9

About 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal

2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal (PubChem CID 123697580) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal.

Molecular Properties

Compound Name2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal
PubChem CID123697580
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal
SMILESNc1ncccc1OC(C=O)CNCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H26N4O3/c21-20-19(6-3-8-23-20)27-18(14-25)11-22-10-17(26)13-24-9-7-15-4-1-2-5-16(15)12-24/h1-6,8,14,17-18,22,26H,7,9-13H2,(H2,21,23)
InChIKeyQMLOOXDEWLUMHN-UHFFFAOYSA-N
XLogP0.62
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide
CID 134334486
3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal
CID 134334672
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488
(2R)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxypropanamide
CID 90241579
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
2-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]pyridine-3-carbonitrile
CID 94102559
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 152721306
(Z)-4-amino-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminobut-3-enamide
CID 139435385
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal?
The IUPAC name of 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal (CID 123697580) is 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal.
What is the SMILES notation for 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal?
The canonical SMILES for 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal is Nc1ncccc1OC(C=O)CNCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal?
The InChIKey is QMLOOXDEWLUMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c21-20-19(6-3-8-23-20)27-18(14-25)11-22-10-17(26)13-24-9-7-15-4-1-2-5-16(15)12-24/h1-6,8,14,17-18,22,26H,7,9-13H2,(H2,21,23).
What are the key properties of 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal?
2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal has a molecular weight of 370.45 g/mol, XLogP of 0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal is sourced from PubChem (CID 123697580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).