6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile

C16H15N3O — CID 90194373

IUPAC6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1nccc2cc(N3CCCC[C@@H]3C=O)ccc12
InChIInChI=1S/C16H15N3O/c17-10-16-15-5-4-13(9-12(15)6-7-18-16)19-8-2-1-3-14(19)11-20/h4-7,9,11,14H,1-3,8H2/t14-/m1/s1
InChIKeyIIMVZGFPFDEBHO-CQSZACIVSA-N
MW265.32 g/mol
LogP2.66
Rot. Bonds2

About 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile

6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile (PubChem CID 90194373) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile
PubChem CID90194373
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1nccc2cc(N3CCCC[C@@H]3C=O)ccc12
InChIInChI=1S/C16H15N3O/c17-10-16-15-5-4-13(9-12(15)6-7-18-16)19-8-2-1-3-14(19)11-20/h4-7,9,11,14H,1-3,8H2/t14-/m1/s1
InChIKeyIIMVZGFPFDEBHO-CQSZACIVSA-N
XLogP2.66
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile
CID 144639146
6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile
CID 122668461
1-(4-hydroxyphenyl)piperidine-2-carbaldehyde
CID 175249776
2-(2-formylpiperidin-1-yl)pyridine-3-carbonitrile
CID 62663072
1-(7-methoxyisoquinolin-1-yl)piperidine-2-carbaldehyde
CID 106542379
(2S)-1-phenylpiperidine-2-carbaldehyde
CID 86336366
1-(4-methyl-2-pyridinyl)piperidine-2-carbaldehyde
CID 62663428
6-(2-formylpiperidin-1-yl)pyridine-3-carbonitrile
CID 62662719
2-(2-formylpiperidin-1-yl)quinoline-4-carbonitrile
CID 63886612
1-[4-(aminomethyl)phenyl]piperidine-2-carbaldehyde
CID 174467781
1-(4,6-dimethoxypyrimidin-2-yl)piperidine-2-carbaldehyde
CID 113293059
6-[(5S)-2-oxo-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]isoquinoline-1-carbonitrile
CID 90186865

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile (CID 90194373) is 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile is N#Cc1nccc2cc(N3CCCC[C@@H]3C=O)ccc12.
What is the InChIKey of 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile?
The InChIKey is IIMVZGFPFDEBHO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15N3O/c17-10-16-15-5-4-13(9-12(15)6-7-18-16)19-8-2-1-3-14(19)11-20/h4-7,9,11,14H,1-3,8H2/t14-/m1/s1.
What are the key properties of 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile?
6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile has a molecular weight of 265.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-formylpiperidin-1-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 90194373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).