(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

C21H25NO4 — CID 162642216

IUPAC(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC)-c1c(OC)c(OC([2H])([2H])[2H])cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1/i2D3,4D3
InChIKeyRUZIUYOSRDWYQF-LZROVGFOSA-N
MW361.47 g/mol
LogP3.47
Rot. Bonds6

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

(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline (PubChem CID 162642216) has the molecular formula C21H25NO4 and a molecular weight of 361.47 g/mol. Its IUPAC name is (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.

Molecular Properties

Compound Name(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
PubChem CID162642216
Molecular FormulaC21H25NO4
Molecular Weight361.47 g/mol
Exact Mass361.22
IUPAC Name(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
SMILES[2H]C([2H])([2H])Oc1cc2c(cc1OC)-c1c(OC)c(OC([2H])([2H])[2H])cc3c1[C@H](C2)N(C)CC3
InChIInChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1/i2D3,4D3
InChIKeyRUZIUYOSRDWYQF-LZROVGFOSA-N
XLogP3.47
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-9-yl) trifluoromethanesulfonate
CID 101438360
1,10-dimethoxy-2,6,9-trimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21028248
1,2,8-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447064
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
[(6aR)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl]methanamine
CID 9429813
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde
CID 72946728
(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 44559867
9-bromo-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 20556264
1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-7-one
CID 101438362

Frequently Asked Questions

What is the IUPAC name of (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The IUPAC name of (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline (CID 162642216) is (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline.
What is the SMILES notation for (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The canonical SMILES for (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline is [2H]C([2H])([2H])Oc1cc2c(cc1OC)-c1c(OC)c(OC([2H])([2H])[2H])cc3c1[C@H](C2)N(C)CC3.
What is the InChIKey of (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
The InChIKey is RUZIUYOSRDWYQF-LZROVGFOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/t15-/m0/s1/i2D3,4D3.
What are the key properties of (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline?
(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline has a molecular weight of 361.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline is sourced from PubChem (CID 162642216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).