4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde

C16H28N2O2 — CID 81200426

IUPAC4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde
SMILESCN1CCCC2CN(CC3(C=O)CCOCC3)CCC21
InChIInChI=1S/C16H28N2O2/c1-17-7-2-3-14-11-18(8-4-15(14)17)12-16(13-19)5-9-20-10-6-16/h13-15H,2-12H2,1H3
InChIKeySZEPCUTXTOWYKB-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.40
Rot. Bonds3

About 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde

4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde (PubChem CID 81200426) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde
PubChem CID81200426
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde
SMILESCN1CCCC2CN(CC3(C=O)CCOCC3)CCC21
InChIInChI=1S/C16H28N2O2/c1-17-7-2-3-14-11-18(8-4-15(14)17)12-16(13-19)5-9-20-10-6-16/h13-15H,2-12H2,1H3
InChIKeySZEPCUTXTOWYKB-UHFFFAOYSA-N
XLogP1.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde?
The IUPAC name of 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde (CID 81200426) is 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde.
What is the SMILES notation for 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde?
The canonical SMILES for 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde is CN1CCCC2CN(CC3(C=O)CCOCC3)CCC21.
What is the InChIKey of 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde?
The InChIKey is SZEPCUTXTOWYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-17-7-2-3-14-11-18(8-4-15(14)17)12-16(13-19)5-9-20-10-6-16/h13-15H,2-12H2,1H3.
What are the key properties of 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde?
4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde has a molecular weight of 280.41 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-4-carbaldehyde is sourced from PubChem (CID 81200426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).