2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide

C13H25N3O2 — CID 103229530

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide
SMILESCOCC(C(=O)NN)N1CCC2CCCCC2C1
InChIInChI=1S/C13H25N3O2/c1-18-9-12(13(17)15-14)16-7-6-10-4-2-3-5-11(10)8-16/h10-12H,2-9,14H2,1H3,(H,15,17)
InChIKeyJVTXJIPVXIGRBA-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.50
Rot. Bonds4

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide (PubChem CID 103229530) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide
PubChem CID103229530
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide
SMILESCOCC(C(=O)NN)N1CCC2CCCCC2C1
InChIInChI=1S/C13H25N3O2/c1-18-9-12(13(17)15-14)16-7-6-10-4-2-3-5-11(10)8-16/h10-12H,2-9,14H2,1H3,(H,15,17)
InChIKeyJVTXJIPVXIGRBA-UHFFFAOYSA-N
XLogP0.50
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 103229441
3-methoxy-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propanehydrazide
CID 103229742
3-methoxy-2-[3-(methoxymethyl)piperidin-1-yl]propanehydrazide
CID 106589687
2-[3-(2-hydroxyethyl)piperidin-1-yl]-3-methoxypropanehydrazide
CID 107229100
2-(4-acetylpiperazin-1-yl)-3-methoxypropanehydrazide
CID 103229435
3-methoxy-2-(2-methyl-1,4-oxazepan-4-yl)propanehydrazide
CID 103229582
3-methoxy-2-(2-methylazepan-1-yl)propanehydrazide
CID 103229712
3-methoxy-2-piperazin-1-ylpropanehydrazide
CID 103229611
3-methoxy-2-(3-methylpyrrolidin-1-yl)propanoic acid
CID 103224568
3-methoxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanehydrazide
CID 103229575
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methoxypropanehydrazide
CID 103229714
2-[4-(methoxymethyl)piperidin-1-yl]butanehydrazide
CID 63980111

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide (CID 103229530) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide is COCC(C(=O)NN)N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide?
The InChIKey is JVTXJIPVXIGRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-18-9-12(13(17)15-14)16-7-6-10-4-2-3-5-11(10)8-16/h10-12H,2-9,14H2,1H3,(H,15,17).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide has a molecular weight of 255.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-methoxypropanehydrazide is sourced from PubChem (CID 103229530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).