2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde

C18H21NO2 — CID 170940729

IUPAC2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde
SMILESCOC[C@@H]1CCC[C@H](c2ccc3cc(C=O)ccc3n2)C1
InChIInChI=1S/C18H21NO2/c1-21-12-14-3-2-4-15(10-14)18-8-6-16-9-13(11-20)5-7-17(16)19-18/h5-9,11,14-15H,2-4,10,12H2,1H3/t14-,15+/m1/s1
InChIKeyJZSYNIDSWQMNOF-CABCVRRESA-N
MW283.37 g/mol
LogP3.97
Rot. Bonds4

About 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde

2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde (PubChem CID 170940729) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde.

Molecular Properties

Compound Name2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde
PubChem CID170940729
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde
SMILESCOC[C@@H]1CCC[C@H](c2ccc3cc(C=O)ccc3n2)C1
InChIInChI=1S/C18H21NO2/c1-21-12-14-3-2-4-15(10-14)18-8-6-16-9-13(11-20)5-7-17(16)19-18/h5-9,11,14-15H,2-4,10,12H2,1H3/t14-,15+/m1/s1
InChIKeyJZSYNIDSWQMNOF-CABCVRRESA-N
XLogP3.97
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde?
The IUPAC name of 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde (CID 170940729) is 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde.
What is the SMILES notation for 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde?
The canonical SMILES for 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde is COC[C@@H]1CCC[C@H](c2ccc3cc(C=O)ccc3n2)C1.
What is the InChIKey of 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde?
The InChIKey is JZSYNIDSWQMNOF-CABCVRRESA-N. The full InChI is InChI=1S/C18H21NO2/c1-21-12-14-3-2-4-15(10-14)18-8-6-16-9-13(11-20)5-7-17(16)19-18/h5-9,11,14-15H,2-4,10,12H2,1H3/t14-,15+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde?
2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde has a molecular weight of 283.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(methoxymethyl)cyclohexyl]quinoline-6-carbaldehyde is sourced from PubChem (CID 170940729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).