3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane

C17H30N2O4 — CID 143479230

IUPAC3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane
SMILESCC.CC.NC(=O)C(O)CO.O=CN1CCc2ccccc2C1
InChIInChI=1S/C10H11NO.C3H7NO3.2C2H6/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;4-3(7)2(6)1-5;2*1-2/h1-4,8H,5-7H2;2,5-6H,1H2,(H2,4,7);2*1-2H3
InChIKeyURQBCCQRVMPDLU-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.08
Rot. Bonds3

About 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane

3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane (PubChem CID 143479230) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane
PubChem CID143479230
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane
SMILESCC.CC.NC(=O)C(O)CO.O=CN1CCc2ccccc2C1
InChIInChI=1S/C10H11NO.C3H7NO3.2C2H6/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;4-3(7)2(6)1-5;2*1-2/h1-4,8H,5-7H2;2,5-6H,1H2,(H2,4,7);2*1-2H3
InChIKeyURQBCCQRVMPDLU-UHFFFAOYSA-N
XLogP1.08
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane
CID 143478452
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanamide
CID 82079357
(2R)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxypropan-1-one
CID 143478952
3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene
CID 159631902
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methylphenyl)acetamide
CID 90085245
2-(2-methylprop-1-enyl)-3,4-dihydro-1H-isoquinoline
CID 165368262
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944693
3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enal
CID 54270364
5-amino-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 143544356
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 109017784
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane?
The IUPAC name of 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane (CID 143479230) is 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane.
What is the SMILES notation for 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane?
The canonical SMILES for 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane is CC.CC.NC(=O)C(O)CO.O=CN1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane?
The InChIKey is URQBCCQRVMPDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.C3H7NO3.2C2H6/c12-8-11-6-5-9-3-1-2-4-10(9)7-11;4-3(7)2(6)1-5;2*1-2/h1-4,8H,5-7H2;2,5-6H,1H2,(H2,4,7);2*1-2H3.
What are the key properties of 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane?
3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane has a molecular weight of 326.44 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane is sourced from PubChem (CID 143479230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).