ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate

C16H24N4O3 — CID 56908657

IUPACethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCN[C@@H]1CCN(c1nccc(OC)n1)C2
InChIInChI=1S/C16H24N4O3/c1-3-23-14(21)16-7-4-8-17-12(16)6-10-20(11-16)15-18-9-5-13(19-15)22-2/h5,9,12,17H,3-4,6-8,10-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyVDQBIBPPTNBWPP-WBMJQRKESA-N
MW320.39 g/mol
LogP1.00
Rot. Bonds4

About ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate

ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate (PubChem CID 56908657) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
PubChem CID56908657
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nameethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCN[C@@H]1CCN(c1nccc(OC)n1)C2
InChIInChI=1S/C16H24N4O3/c1-3-23-14(21)16-7-4-8-17-12(16)6-10-20(11-16)15-18-9-5-13(19-15)22-2/h5,9,12,17H,3-4,6-8,10-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyVDQBIBPPTNBWPP-WBMJQRKESA-N
XLogP1.00
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The IUPAC name of ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate (CID 56908657) is ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The canonical SMILES for ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate is CCOC(=O)[C@]12CCCN[C@@H]1CCN(c1nccc(OC)n1)C2.
What is the InChIKey of ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
The InChIKey is VDQBIBPPTNBWPP-WBMJQRKESA-N. The full InChI is InChI=1S/C16H24N4O3/c1-3-23-14(21)16-7-4-8-17-12(16)6-10-20(11-16)15-18-9-5-13(19-15)22-2/h5,9,12,17H,3-4,6-8,10-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate?
ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,8aR)-6-(4-methoxypyrimidin-2-yl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylate is sourced from PubChem (CID 56908657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).