methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate

C21H23NO6 — CID 162984652

IUPACmethyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
SMILESCOC(=O)N1CCc2cc(O)c(OC)c3c2[C@@H]1Cc1cc(OC)c(OC)cc1-3
InChIInChI=1S/C21H23NO6/c1-25-16-9-12-7-14-18-11(5-6-22(14)21(24)28-4)8-15(23)20(27-3)19(18)13(12)10-17(16)26-2/h8-10,14,23H,5-7H2,1-4H3/t14-/m0/s1
InChIKeyHUNDOXNVOAEPPU-AWEZNQCLSA-N
MW385.42 g/mol
LogP3.31
Rot. Bonds3

About methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate

methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate (PubChem CID 162984652) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
PubChem CID162984652
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namemethyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
SMILESCOC(=O)N1CCc2cc(O)c(OC)c3c2[C@@H]1Cc1cc(OC)c(OC)cc1-3
InChIInChI=1S/C21H23NO6/c1-25-16-9-12-7-14-18-11(5-6-22(14)21(24)28-4)8-15(23)20(27-3)19(18)13(12)10-17(16)26-2/h8-10,14,23H,5-7H2,1-4H3/t14-/m0/s1
InChIKeyHUNDOXNVOAEPPU-AWEZNQCLSA-N
XLogP3.31
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate with MolForge

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Related Compounds

methyl (6aR)-10-hydroxy-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 162401837
methyl 1,2,10,11-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 11825504
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
ethyl (12S)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene-13-carboxylate
CID 56663135
tert-butyl 1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
CID 71816662
2-(2,9-dihydroxy-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-yl)acetonitrile
CID 162869380
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 6928511
(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 162642216
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-2,9-diol
CID 4621313
11-hydroxy-2,3,9,10-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 44606417
(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate
CID 101438360

Frequently Asked Questions

What is the IUPAC name of methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate?
The IUPAC name of methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate (CID 162984652) is methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate.
What is the SMILES notation for methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate?
The canonical SMILES for methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate is COC(=O)N1CCc2cc(O)c(OC)c3c2[C@@H]1Cc1cc(OC)c(OC)cc1-3.
What is the InChIKey of methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate?
The InChIKey is HUNDOXNVOAEPPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-25-16-9-12-7-14-18-11(5-6-22(14)21(24)28-4)8-15(23)20(27-3)19(18)13(12)10-17(16)26-2/h8-10,14,23H,5-7H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate?
methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS)-2-hydroxy-1,9,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate is sourced from PubChem (CID 162984652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).