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

C16H28N2O3 — CID 81200459

IUPAC3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carboxylic acid
SMILESCN1CCCC2CN(CC3(C(=O)O)CCCOC3)CCC21
InChIInChI=1S/C16H28N2O3/c1-17-7-2-4-13-10-18(8-5-14(13)17)11-16(15(19)20)6-3-9-21-12-16/h13-14H,2-12H2,1H3,(H,19,20)
InChIKeyDBXCTPVTTLXBQB-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.28
Rot. Bonds3

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

3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carboxylic acid (PubChem CID 81200459) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carboxylic acid
PubChem CID81200459
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carboxylic acid
SMILESCN1CCCC2CN(CC3(C(=O)O)CCCOC3)CCC21
InChIInChI=1S/C16H28N2O3/c1-17-7-2-4-13-10-18(8-5-14(13)17)11-16(15(19)20)6-3-9-21-12-16/h13-14H,2-12H2,1H3,(H,19,20)
InChIKeyDBXCTPVTTLXBQB-UHFFFAOYSA-N
XLogP1.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]oxane-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]oxane-3-carboxylic acid (CID 81200459) is 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-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]oxane-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]oxane-3-carboxylic acid is CN1CCCC2CN(CC3(C(=O)O)CCCOC3)CCC21.
What is the InChIKey of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carboxylic acid?
The InChIKey is DBXCTPVTTLXBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-17-7-2-4-13-10-18(8-5-14(13)17)11-16(15(19)20)6-3-9-21-12-16/h13-14H,2-12H2,1H3,(H,19,20).
What are the key properties of 3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carboxylic acid?
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]oxane-3-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 1.28, 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]oxane-3-carboxylic acid is sourced from PubChem (CID 81200459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).