(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

C19H21NO4 — CID 44559867

IUPAC(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
SMILESCOc1cc2c3c(c1OC)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIInChI=1S/C19H21NO4/c1-20-7-6-11-9-14(23-2)19(24-3)17-15(11)12(20)8-10-4-5-13(21)18(22)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m1/s1
InChIKeyFNHRMNVLZGCBIE-GFCCVEGCSA-N
MW327.38 g/mol
LogP2.87
Rot. Bonds2

About (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol

(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol (PubChem CID 44559867) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol.

Molecular Properties

Compound Name(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
PubChem CID44559867
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
SMILESCOc1cc2c3c(c1OC)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIInChI=1S/C19H21NO4/c1-20-7-6-11-9-14(23-2)19(24-3)17-15(11)12(20)8-10-4-5-13(21)18(22)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m1/s1
InChIKeyFNHRMNVLZGCBIE-GFCCVEGCSA-N
XLogP2.87
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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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
1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 162973167
(6aS)-1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol;hydrochloride
CID 45045237
4,13-dimethoxy-17-methyl-6-[(2,10,11-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-yl)oxy]-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3,12-diol
CID 85193497
1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3,11-diol
CID 14378683
(6aR)-1,2-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-10,11-diol
CID 163190058
(6aS)-1,2-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 101426476
9-chloro-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447052
2-methoxy-6,11-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 162992620
1,2,8-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 21447064
(6aS)-1,10-dimethoxy-6-methyl-2,9-bis(trideuteriomethoxy)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 162642216
17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
CID 9276

Frequently Asked Questions

What is the IUPAC name of (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The IUPAC name of (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol (CID 44559867) is (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol.
What is the SMILES notation for (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The canonical SMILES for (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol is COc1cc2c3c(c1OC)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2.
What is the InChIKey of (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
The InChIKey is FNHRMNVLZGCBIE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21NO4/c1-20-7-6-11-9-14(23-2)19(24-3)17-15(11)12(20)8-10-4-5-13(21)18(22)16(10)17/h4-5,9,12,21-22H,6-8H2,1-3H3/t12-/m1/s1.
What are the key properties of (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol?
(6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol has a molecular weight of 327.38 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-1,2-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol is sourced from PubChem (CID 44559867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).