3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde

C16H27NO2 — CID 63740796

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde
SMILESO=CC1(CN2CCC3CCCCC3C2)CCCOC1
InChIInChI=1S/C16H27NO2/c18-12-16(7-3-9-19-13-16)11-17-8-6-14-4-1-2-5-15(14)10-17/h12,14-15H,1-11,13H2
InChIKeyVDNVOAFLTQRKPM-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.49
Rot. Bonds3

About 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde (PubChem CID 63740796) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde
PubChem CID63740796
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde
SMILESO=CC1(CN2CCC3CCCCC3C2)CCCOC1
InChIInChI=1S/C16H27NO2/c18-12-16(7-3-9-19-13-16)11-17-8-6-14-4-1-2-5-15(14)10-17/h12,14-15H,1-11,13H2
InChIKeyVDNVOAFLTQRKPM-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.49
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 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde (CID 63740796) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde is O=CC1(CN2CCC3CCCCC3C2)CCCOC1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde?
The InChIKey is VDNVOAFLTQRKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c18-12-16(7-3-9-19-13-16)11-17-8-6-14-4-1-2-5-15(14)10-17/h12,14-15H,1-11,13H2.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde has a molecular weight of 265.40 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)oxane-3-carbaldehyde is sourced from PubChem (CID 63740796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).