methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate

C16H19NO4 — CID 11129998

IUPACmethyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2c3cccc(O)c3C(=O)C[C@H]2N(C)C1
InChIInChI=1S/C16H19NO4/c1-17-8-9(16(20)21-2)6-11-10-4-3-5-13(18)15(10)14(19)7-12(11)17/h3-5,9,11-12,18H,6-8H2,1-2H3/t9-,11-,12-/m1/s1
InChIKeyLPYYNHOXWIQLJF-YUSALJHKSA-N
MW289.33 g/mol
LogP1.56
Rot. Bonds1

About methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate

methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate (PubChem CID 11129998) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate
PubChem CID11129998
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2c3cccc(O)c3C(=O)C[C@H]2N(C)C1
InChIInChI=1S/C16H19NO4/c1-17-8-9(16(20)21-2)6-11-10-4-3-5-13(18)15(10)14(19)7-12(11)17/h3-5,9,11-12,18H,6-8H2,1-2H3/t9-,11-,12-/m1/s1
InChIKeyLPYYNHOXWIQLJF-YUSALJHKSA-N
XLogP1.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate?
The IUPAC name of methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate (CID 11129998) is methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate.
What is the SMILES notation for methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate?
The canonical SMILES for methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2c3cccc(O)c3C(=O)C[C@H]2N(C)C1.
What is the InChIKey of methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate?
The InChIKey is LPYYNHOXWIQLJF-YUSALJHKSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17-8-9(16(20)21-2)6-11-10-4-3-5-13(18)15(10)14(19)7-12(11)17/h3-5,9,11-12,18H,6-8H2,1-2H3/t9-,11-,12-/m1/s1.
What are the key properties of methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate?
methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aR,10bR)-7-hydroxy-4-methyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinoline-2-carboxylate is sourced from PubChem (CID 11129998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).