methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate

C26H25NO4S — CID 15548768

IUPACmethyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1cc2c3c(c1)-c1c(ccc(OC)c1O)C[C@H]3N(C)CC2
InChIInChI=1S/C26H25NO4S/c1-27-11-10-16-12-17(32-22-7-5-4-6-18(22)26(29)31-3)14-19-23(16)20(27)13-15-8-9-21(30-2)25(28)24(15)19/h4-9,12,14,20,28H,10-11,13H2,1-3H3/t20-/m1/s1
InChIKeyBSUFONIUHIFINN-HXUWFJFHSA-N
MW447.56 g/mol
LogP5.09
Rot. Bonds4

About methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate

methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate (PubChem CID 15548768) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate
PubChem CID15548768
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Namemethyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1Sc1cc2c3c(c1)-c1c(ccc(OC)c1O)C[C@H]3N(C)CC2
InChIInChI=1S/C26H25NO4S/c1-27-11-10-16-12-17(32-22-7-5-4-6-18(22)26(29)31-3)14-19-23(16)20(27)13-15-8-9-21(30-2)25(28)24(15)19/h4-9,12,14,20,28H,10-11,13H2,1-3H3/t20-/m1/s1
InChIKeyBSUFONIUHIFINN-HXUWFJFHSA-N
XLogP5.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate with MolForge

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Related Compounds

1,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 162973167
10-methoxy-6-methyl-3-sulfanyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 23238144
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
CID 121437272
(6aR)-3-ethoxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 101127138
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
2-methoxy-6,11-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 162992620
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-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
9-(3,4-dimethoxyphenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
CID 21447070
(6aR)-2-methoxy-6-methyl-10-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 46180259
(9R)-4,16-dimethoxy-10-methyl-9-(2-phenylethyl)-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-ol
CID 12941253

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate?
The IUPAC name of methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate (CID 15548768) is methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate.
What is the SMILES notation for methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate?
The canonical SMILES for methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate is COC(=O)c1ccccc1Sc1cc2c3c(c1)-c1c(ccc(OC)c1O)C[C@H]3N(C)CC2.
What is the InChIKey of methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate?
The InChIKey is BSUFONIUHIFINN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-27-11-10-16-12-17(32-22-7-5-4-6-18(22)26(29)31-3)14-19-23(16)20(27)13-15-8-9-21(30-2)25(28)24(15)19/h4-9,12,14,20,28H,10-11,13H2,1-3H3/t20-/m1/s1.
What are the key properties of methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate?
methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate has a molecular weight of 447.56 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6aR)-11-hydroxy-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-yl]sulfanyl]benzoate is sourced from PubChem (CID 15548768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).