(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate

C21H22F3NO6S — CID 101438360

IUPAC(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OS(=O)(=O)C(F)(F)F)CC1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIInChI=1S/C21H22F3NO6S/c1-25-6-5-11-8-17(29-3)20(30-4)19-13-10-15(28-2)16(31-32(26,27)21(22,23)24)9-12(13)7-14(25)18(11)19/h8-10,14H,5-7H2,1-4H3
InChIKeyPMUZDAGBJHJTFP-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.69
Rot. Bonds5

About (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate

(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate (PubChem CID 101438360) has the molecular formula C21H22F3NO6S and a molecular weight of 473.47 g/mol. Its IUPAC name is (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate
PubChem CID101438360
Molecular FormulaC21H22F3NO6S
Molecular Weight473.47 g/mol
Exact Mass473.11
IUPAC Name(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate
SMILESCOc1cc2c(cc1OS(=O)(=O)C(F)(F)F)CC1c3c(cc(OC)c(OC)c3-2)CCN1C
InChIInChI=1S/C21H22F3NO6S/c1-25-6-5-11-8-17(29-3)20(30-4)19-13-10-15(28-2)16(31-32(26,27)21(22,23)24)9-12(13)7-14(25)18(11)19/h8-10,14H,5-7H2,1-4H3
InChIKeyPMUZDAGBJHJTFP-UHFFFAOYSA-N
XLogP3.69
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 162642216
[(6aS)-1,2,10-trimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl] trifluoromethanesulfonate
CID 154049412
(6aS)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-ol;hydrobromide
CID 172885215
(6aS)-9-butan-2-yloxy-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 122178704
9-chloro-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447052
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
1,10-dimethoxy-2,6,9-trimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21028248
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde
CID 72946728
1,2,8-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447064
[(6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methanamine
CID 9429813
18,19-dimethoxy-13-methylsulfonyl-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene
CID 46918940
(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 44559867

Frequently Asked Questions

What is the IUPAC name of (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate?
The IUPAC name of (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate (CID 101438360) is (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate is COc1cc2c(cc1OS(=O)(=O)C(F)(F)F)CC1c3c(cc(OC)c(OC)c3-2)CCN1C.
What is the InChIKey of (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate?
The InChIKey is PMUZDAGBJHJTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO6S/c1-25-6-5-11-8-17(29-3)20(30-4)19-13-10-15(28-2)16(31-32(26,27)21(22,23)24)9-12(13)7-14(25)18(11)19/h8-10,14H,5-7H2,1-4H3.
What are the key properties of (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate?
(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate has a molecular weight of 473.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate is sourced from PubChem (CID 101438360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).