2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde

C20H16N2O2 — CID 174649366

IUPAC2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1ccc2ncccc2c1
InChIInChI=1S/C20H16N2O2/c23-13-19(24)20-17-6-2-1-4-16(17)12-22(20)11-14-7-8-18-15(10-14)5-3-9-21-18/h1-10,13,20H,11-12H2
InChIKeyWHWMRFDHESONIS-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.06
Rot. Bonds4

About 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde

2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde (PubChem CID 174649366) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
PubChem CID174649366
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde
SMILESO=CC(=O)C1c2ccccc2CN1Cc1ccc2ncccc2c1
InChIInChI=1S/C20H16N2O2/c23-13-19(24)20-17-6-2-1-4-16(17)12-22(20)11-14-7-8-18-15(10-14)5-3-9-21-18/h1-10,13,20H,11-12H2
InChIKeyWHWMRFDHESONIS-UHFFFAOYSA-N
XLogP3.06
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(quinolin-6-ylmethyl)piperidin-2-yl]acetic acid
CID 61010277
(1S)-2-(quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 97316918
3-ethyl-1-(quinolin-6-ylmethyl)piperazine-2,5-dione
CID 64880979
(2R,3S)-2-methyl-4-(quinolin-6-ylmethyl)morpholine-3-carboxylic acid
CID 167968895
N-methyl-N-[1-(quinolin-6-ylmethyl)piperidin-4-yl]acetamide
CID 136519572
N'-hydroxy-1-(quinolin-6-ylmethyl)pyrrolidine-2-carboximidamide
CID 77036107
N'-hydroxy-1-(quinolin-6-ylmethyl)piperidine-2-carboximidamide
CID 77036050
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483
6-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025620
3-[1-(quinolin-6-ylmethyl)pyrrolidin-2-yl]propan-1-ol
CID 62469231
1-(quinolin-6-ylmethyl)piperazine-2-carbonitrile
CID 79086115

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde?
The IUPAC name of 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde (CID 174649366) is 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde.
What is the SMILES notation for 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde?
The canonical SMILES for 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde is O=CC(=O)C1c2ccccc2CN1Cc1ccc2ncccc2c1.
What is the InChIKey of 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde?
The InChIKey is WHWMRFDHESONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O2/c23-13-19(24)20-17-6-2-1-4-16(17)12-22(20)11-14-7-8-18-15(10-14)5-3-9-21-18/h1-10,13,20H,11-12H2.
What are the key properties of 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde?
2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde has a molecular weight of 316.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[2-(quinolin-6-ylmethyl)-1,3-dihydroisoindol-1-yl]acetaldehyde is sourced from PubChem (CID 174649366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).