5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate

C18H22N2O4 — CID 101237710

IUPAC5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate
SMILESCCOC(=O)[C@H]1Nc2ccc(C)cc2[C@@H]2[C@H]1C=CCN2C(=O)OC
InChIInChI=1S/C18H22N2O4/c1-4-24-17(21)15-12-6-5-9-20(18(22)23-3)16(12)13-10-11(2)7-8-14(13)19-15/h5-8,10,12,15-16,19H,4,9H2,1-3H3/t12-,15-,16-/m0/s1
InChIKeyVWKXDJXIASLRET-RCBQFDQVSA-N
MW330.38 g/mol
LogP2.65
Rot. Bonds2

About 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate

5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate (PubChem CID 101237710) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate
PubChem CID101237710
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate
SMILESCCOC(=O)[C@H]1Nc2ccc(C)cc2[C@@H]2[C@H]1C=CCN2C(=O)OC
InChIInChI=1S/C18H22N2O4/c1-4-24-17(21)15-12-6-5-9-20(18(22)23-3)16(12)13-10-11(2)7-8-14(13)19-15/h5-8,10,12,15-16,19H,4,9H2,1-3H3/t12-,15-,16-/m0/s1
InChIKeyVWKXDJXIASLRET-RCBQFDQVSA-N
XLogP2.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate (CID 101237710) is 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate is CCOC(=O)[C@H]1Nc2ccc(C)cc2[C@@H]2[C@H]1C=CCN2C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate?
The InChIKey is VWKXDJXIASLRET-RCBQFDQVSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-17(21)15-12-6-5-9-20(18(22)23-3)16(12)13-10-11(2)7-8-14(13)19-15/h5-8,10,12,15-16,19H,4,9H2,1-3H3/t12-,15-,16-/m0/s1.
What are the key properties of 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate?
5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate has a molecular weight of 330.38 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (4aS,5S,10bS)-9-methyl-4a,5,6,10b-tetrahydro-2H-benzo[h][1,6]naphthyridine-1,5-dicarboxylate is sourced from PubChem (CID 101237710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).