3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal

C24H30N4O3 — CID 134334672

IUPAC3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal
SMILESCc1nn(C)c2cccc(OC(C=O)CNCC(O)CN3CCc4ccccc4C3)c12
InChIInChI=1S/C24H30N4O3/c1-17-24-22(27(2)26-17)8-5-9-23(24)31-21(16-29)13-25-12-20(30)15-28-11-10-18-6-3-4-7-19(18)14-28/h3-9,16,20-21,25,30H,10-15H2,1-2H3
InChIKeyZEMZLNSCVLXUKB-UHFFFAOYSA-N
MW422.53 g/mol
LogP1.84
Rot. Bonds9

About 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal

3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal (PubChem CID 134334672) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal.

Molecular Properties

Compound Name3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal
PubChem CID134334672
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal
SMILESCc1nn(C)c2cccc(OC(C=O)CNCC(O)CN3CCc4ccccc4C3)c12
InChIInChI=1S/C24H30N4O3/c1-17-24-22(27(2)26-17)8-5-9-23(24)31-21(16-29)13-25-12-20(30)15-28-11-10-18-6-3-4-7-19(18)14-28/h3-9,16,20-21,25,30H,10-15H2,1-2H3
InChIKeyZEMZLNSCVLXUKB-UHFFFAOYSA-N
XLogP1.84
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal with MolForge

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Related Compounds

N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide
CID 134334486
2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal
CID 123697580
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-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propan-2-ol
CID 51105017
(2R)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-quinolin-8-yloxypropanamide
CID 90241579
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
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 86808675
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylbenzimidazol-5-yl)oxyethylamino]propan-2-ol
CID 130451772
N-[2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 97243371
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(6,7-dimethoxy-3-methylquinoxalin-2-yl)amino]propan-2-ol
CID 99788403

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal?
The IUPAC name of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal (CID 134334672) is 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal.
What is the SMILES notation for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal?
The canonical SMILES for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal is Cc1nn(C)c2cccc(OC(C=O)CNCC(O)CN3CCc4ccccc4C3)c12.
What is the InChIKey of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal?
The InChIKey is ZEMZLNSCVLXUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17-24-22(27(2)26-17)8-5-9-23(24)31-21(16-29)13-25-12-20(30)15-28-11-10-18-6-3-4-7-19(18)14-28/h3-9,16,20-21,25,30H,10-15H2,1-2H3.
What are the key properties of 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal?
3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal has a molecular weight of 422.53 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal is sourced from PubChem (CID 134334672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).