2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide

C19H26BrN3O3 — CID 11932389

IUPAC2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide
SMILESO=C(COc1ccc(Br)cc1)NNC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H26BrN3O3/c20-16-5-7-17(8-6-16)26-13-19(25)22-21-18(24)12-23-10-9-14-3-1-2-4-15(14)11-23/h5-8,14-15H,1-4,9-13H2,(H,21,24)(H,22,25)/t14-,15+/m0/s1
InChIKeyFKRLWGZFCCEBRY-LSDHHAIUSA-N
MW424.34 g/mol
LogP2.49
Rot. Bonds5

About 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide (PubChem CID 11932389) has the molecular formula C19H26BrN3O3 and a molecular weight of 424.34 g/mol. Its IUPAC name is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide
PubChem CID11932389
Molecular FormulaC19H26BrN3O3
Molecular Weight424.34 g/mol
Exact Mass423.12
IUPAC Name2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide
SMILESO=C(COc1ccc(Br)cc1)NNC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H26BrN3O3/c20-16-5-7-17(8-6-16)26-13-19(25)22-21-18(24)12-23-10-9-14-3-1-2-4-15(14)11-23/h5-8,14-15H,1-4,9-13H2,(H,21,24)(H,22,25)/t14-,15+/m0/s1
InChIKeyFKRLWGZFCCEBRY-LSDHHAIUSA-N
XLogP2.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenoxy)-N'-(2-cyclopentylsulfanylacetyl)acetohydrazide
CID 8763584
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-bromo-2-fluorophenyl)acetamide
CID 11940567
trans-(1R,2R)-2-[[[2-(4-bromophenoxy)acetyl]amino]carbamoyl]cyclohexane-1-carboxylic acid
CID 1049136
methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate
CID 11940465
2-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 11940434
2-(4-bromophenoxy)-N-[(2-hydroxycyclohexyl)methyl]acetamide
CID 64913623
2-(4-bromophenoxy)-N-(cyclobutylmethyl)acetamide
CID 94168869
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
[2-[2-[2-(4-bromophenoxy)acetyl]hydrazinyl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 24687232
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide?
The IUPAC name of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide (CID 11932389) is 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide.
What is the SMILES notation for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide?
The canonical SMILES for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide is O=C(COc1ccc(Br)cc1)NNC(=O)CN1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide?
The InChIKey is FKRLWGZFCCEBRY-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H26BrN3O3/c20-16-5-7-17(8-6-16)26-13-19(25)22-21-18(24)12-23-10-9-14-3-1-2-4-15(14)11-23/h5-8,14-15H,1-4,9-13H2,(H,21,24)(H,22,25)/t14-,15+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide?
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide has a molecular weight of 424.34 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N'-[2-(4-bromophenoxy)acetyl]acetohydrazide is sourced from PubChem (CID 11932389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).