methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate

C20H21NO5 — CID 162401837

IUPACmethyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
SMILESCOC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1ccc(O)cc1-3
InChIInChI=1S/C20H21NO5/c1-24-16-9-12-6-7-21(20(23)26-3)15-8-11-4-5-13(22)10-14(11)18(17(12)15)19(16)25-2/h4-5,9-10,15,22H,6-8H2,1-3H3/t15-/m1/s1
InChIKeyILKYEDYPZACASH-OAHLLOKOSA-N
MW355.39 g/mol
LogP3.30
Rot. Bonds2

About methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate

methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate (PubChem CID 162401837) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
PubChem CID162401837
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
SMILESCOC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1ccc(O)cc1-3
InChIInChI=1S/C20H21NO5/c1-24-16-9-12-6-7-21(20(23)26-3)15-8-11-4-5-13(22)10-14(11)18(17(12)15)19(16)25-2/h4-5,9-10,15,22H,6-8H2,1-3H3/t15-/m1/s1
InChIKeyILKYEDYPZACASH-OAHLLOKOSA-N
XLogP3.30
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-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 (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate?
The IUPAC name of methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate (CID 162401837) is methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate.
What is the SMILES notation for methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate?
The canonical SMILES for methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate is COC(=O)N1CCc2cc(OC)c(OC)c3c2[C@H]1Cc1ccc(O)cc1-3.
What is the InChIKey of methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate?
The InChIKey is ILKYEDYPZACASH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21NO5/c1-24-16-9-12-6-7-21(20(23)26-3)15-8-11-4-5-13(22)10-14(11)18(17(12)15)19(16)25-2/h4-5,9-10,15,22H,6-8H2,1-3H3/t15-/m1/s1.
What are the key properties of methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate?
methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate is sourced from PubChem (CID 162401837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).