6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate

C19H26N2O4 — CID 56894986

IUPAC6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate
SMILESCCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H26N2O4/c1-2-24-17(22)19-10-6-11-20-16(19)9-12-21(14-19)18(23)25-13-15-7-4-3-5-8-15/h3-5,7-8,16,20H,2,6,9-14H2,1H3/t16-,19+/m1/s1
InChIKeyBBXUHOFHTPZXJS-APWZRJJASA-N
MW346.43 g/mol
LogP2.33
Rot. Bonds4

About 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate

6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate (PubChem CID 56894986) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate
PubChem CID56894986
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate
SMILESCCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C19H26N2O4/c1-2-24-17(22)19-10-6-11-20-16(19)9-12-21(14-19)18(23)25-13-15-7-4-3-5-8-15/h3-5,7-8,16,20H,2,6,9-14H2,1H3/t16-,19+/m1/s1
InChIKeyBBXUHOFHTPZXJS-APWZRJJASA-N
XLogP2.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate?
The IUPAC name of 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate (CID 56894986) is 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate?
The canonical SMILES for 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate is CCOC(=O)[C@]12CCCN[C@@H]1CCN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate?
The InChIKey is BBXUHOFHTPZXJS-APWZRJJASA-N. The full InChI is InChI=1S/C19H26N2O4/c1-2-24-17(22)19-10-6-11-20-16(19)9-12-21(14-19)18(23)25-13-15-7-4-3-5-8-15/h3-5,7-8,16,20H,2,6,9-14H2,1H3/t16-,19+/m1/s1.
What are the key properties of 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate?
6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 4a-O-ethyl (4aS,8aR)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a,6-dicarboxylate is sourced from PubChem (CID 56894986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).