3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid

C15H26N2O3 — CID 81200543

IUPAC3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid
SMILESCN1CCCC2CN(CC3(C(=O)O)CCOC3)CCC21
InChIInChI=1S/C15H26N2O3/c1-16-6-2-3-12-9-17(7-4-13(12)16)10-15(14(18)19)5-8-20-11-15/h12-13H,2-11H2,1H3,(H,18,19)
InChIKeyFJMMFEZMYSHEQC-UHFFFAOYSA-N
MW282.38 g/mol
LogP0.89
Rot. Bonds3

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

3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid (PubChem CID 81200543) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid
PubChem CID81200543
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid
SMILESCN1CCCC2CN(CC3(C(=O)O)CCOC3)CCC21
InChIInChI=1S/C15H26N2O3/c1-16-6-2-3-12-9-17(7-4-13(12)16)10-15(14(18)19)5-8-20-11-15/h12-13H,2-11H2,1H3,(H,18,19)
InChIKeyFJMMFEZMYSHEQC-UHFFFAOYSA-N
XLogP0.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid with MolForge

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Related Compounds

3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolan-3-amine
CID 81199039
3-[(3-methoxypiperidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 102967452
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carbaldehyde
CID 81200332
3-[(3-methylpyrrolidin-1-yl)methyl]oxane-3-carboxylic acid
CID 63747250
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 79183754
3-[(4-methoxypiperidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 55056174
3-[(3-phenylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 62272327
3-[(2-methylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 62271543
5-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pentanoic acid
CID 81200094
2-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]butanoic acid
CID 81200453
2-methyl-3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanoic acid
CID 81198905
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanamide
CID 81198649

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid (CID 81200543) is 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid is CN1CCCC2CN(CC3(C(=O)O)CCOC3)CCC21.
What is the InChIKey of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid?
The InChIKey is FJMMFEZMYSHEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-16-6-2-3-12-9-17(7-4-13(12)16)10-15(14(18)19)5-8-20-11-15/h12-13H,2-11H2,1H3,(H,18,19).
What are the key properties of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid?
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 81200543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).