2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde

C20H20N2O3 — CID 140634241

IUPAC2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(OCC2C3CN(Cc4ccccc4)CC23)nc1
InChIInChI=1S/C20H20N2O3/c23-12-19(24)15-6-7-20(21-8-15)25-13-18-16-10-22(11-17(16)18)9-14-4-2-1-3-5-14/h1-8,12,16-18H,9-11,13H2
InChIKeyFQLPZXJTUFPHGH-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.22
Rot. Bonds7

About 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde

2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde (PubChem CID 140634241) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde
PubChem CID140634241
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(OCC2C3CN(Cc4ccccc4)CC23)nc1
InChIInChI=1S/C20H20N2O3/c23-12-19(24)15-6-7-20(21-8-15)25-13-18-16-10-22(11-17(16)18)9-14-4-2-1-3-5-14/h1-8,12,16-18H,9-11,13H2
InChIKeyFQLPZXJTUFPHGH-UHFFFAOYSA-N
XLogP2.22
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol;hydrochloride
CID 89440832
2-[[(1R,5S)-6-[(5-chloro-2-pyridinyl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-1-methylbenzimidazole
CID 25110722
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl 2-hydroxy-2-phenyl-2-pyridin-2-ylacetate
CID 69116729
3-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2,2-diphenylpropanoic acid;hydrochloride
CID 25120361
N-[(3S)-1-benzylpyrrolidin-3-yl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 25474035
[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357
1-(6-phenylmethoxypyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120533820
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthen-9-yl carbonate
CID 69147680
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl) propanoate
CID 140794849
N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)quinoxaline-6-carboxamide
CID 167755656
6-(cyclopropylmethoxy)pyridine-3-carbonyl chloride
CID 118481303

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde (CID 140634241) is 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde is O=CC(=O)c1ccc(OCC2C3CN(Cc4ccccc4)CC23)nc1.
What is the InChIKey of 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde?
The InChIKey is FQLPZXJTUFPHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-12-19(24)15-6-7-20(21-8-15)25-13-18-16-10-22(11-17(16)18)9-14-4-2-1-3-5-14/h1-8,12,16-18H,9-11,13H2.
What are the key properties of 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde?
2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde has a molecular weight of 336.39 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methoxy]-3-pyridinyl]-2-oxoacetaldehyde is sourced from PubChem (CID 140634241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).