5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate

C18H22N2O5 — CID 135002221

IUPAC5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1Nc2c(O)cccc2[C@@H]2[C@H]1CC(C(=O)OC)=CN2C
InChIInChI=1S/C18H22N2O5/c1-4-25-18(23)15-12-8-10(17(22)24-3)9-20(2)16(12)11-6-5-7-13(21)14(11)19-15/h5-7,9,12,15-16,19,21H,4,8H2,1-3H3/t12-,15-,16+/m0/s1
InChIKeyODSUOPCJGXHQMZ-VBNZEHGJSA-N
MW346.38 g/mol
LogP1.80
Rot. Bonds3

About 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate (PubChem CID 135002221) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate
PubChem CID135002221
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate
SMILESCCOC(=O)[C@H]1Nc2c(O)cccc2[C@@H]2[C@H]1CC(C(=O)OC)=CN2C
InChIInChI=1S/C18H22N2O5/c1-4-25-18(23)15-12-8-10(17(22)24-3)9-20(2)16(12)11-6-5-7-13(21)14(11)19-15/h5-7,9,12,15-16,19,21H,4,8H2,1-3H3/t12-,15-,16+/m0/s1
InChIKeyODSUOPCJGXHQMZ-VBNZEHGJSA-N
XLogP1.80
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-O-ethyl 3-O-methyl (4aS,5R,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate
CID 135002893
ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate
CID 135003523
ethyl (3aR,4S,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 93080818
ethyl (3aS,4R,9bS)-6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 93080821
2-O,4-O-diethyl 6-O-methyl (2R,4R,4aS,8aS)-8-methyl-1,3-di(propan-2-yl)-4,4a,5,8a-tetrahydro-2H-pyrido[2,3-d]pyrimidine-2,4,6-tricarboxylate
CID 135004643
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
6-O-[4-(4-cyanophenyl)phenyl] 4-O-ethyl 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylate
CID 42635612
methyl 6-(2-chloro-3-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2940587
ethyl 3-naphthalen-1-yl-5-oxopyrrolidine-2-carboxylate
CID 105360130
ethyl 2-amino-4-hydroxy-2,3-dihydro-1H-indene-1-carboxylate
CID 166125578
ethyl (3aR,4R,9bR)-7-chloro-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 42427353
ethyl 2-cyclopropylbenzoate
CID 118105330

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate (CID 135002221) is 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate is CCOC(=O)[C@H]1Nc2c(O)cccc2[C@@H]2[C@H]1CC(C(=O)OC)=CN2C.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate?
The InChIKey is ODSUOPCJGXHQMZ-VBNZEHGJSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-25-18(23)15-12-8-10(17(22)24-3)9-20(2)16(12)11-6-5-7-13(21)14(11)19-15/h5-7,9,12,15-16,19,21H,4,8H2,1-3H3/t12-,15-,16+/m0/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4aS,5S,10bS)-7-hydroxy-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-3,5-dicarboxylate is sourced from PubChem (CID 135002221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).