5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol

C20H21N3O3S — CID 18095922

IUPAC5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(c1ncnc3sc4c(c13)CCC4)CC2O
InChIInChI=1S/C20H21N3O3S/c1-25-14-6-7-15(26-2)17-12(14)8-23(9-13(17)24)19-18-11-4-3-5-16(11)27-20(18)22-10-21-19/h6-7,10,13,24H,3-5,8-9H2,1-2H3
InChIKeyMEZLEIXDSGVTOV-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.25
Rot. Bonds3

About 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol

5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 18095922) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

Compound Name5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol
PubChem CID18095922
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol
SMILESCOc1ccc(OC)c2c1CN(c1ncnc3sc4c(c13)CCC4)CC2O
InChIInChI=1S/C20H21N3O3S/c1-25-14-6-7-15(26-2)17-12(14)8-23(9-13(17)24)19-18-11-4-3-5-16(11)27-20(18)22-10-21-19/h6-7,10,13,24H,3-5,8-9H2,1-2H3
InChIKeyMEZLEIXDSGVTOV-UHFFFAOYSA-N
XLogP3.25
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol with MolForge

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Related Compounds

5,8-dimethoxy-2-(6-methylthieno[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 133408028
(4R)-2-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 31539569
5,8-dimethoxy-2-quinazolin-4-yl-3,4-dihydro-1H-isoquinolin-4-ol
CID 24508481
(4S)-5,8-dimethoxy-2-quinazolin-4-yl-3,4-dihydro-1H-isoquinolin-4-ol
CID 51643283
12-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 78898509
(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9025187
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)imidazolidin-4-one
CID 75401513
12-[3-(3-methoxypropoxy)azetidin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133350109
12-[4-(3-methoxyphenyl)piperazin-1-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9181262
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol?
The IUPAC name of 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol (CID 18095922) is 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol.
What is the SMILES notation for 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol?
The canonical SMILES for 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol is COc1ccc(OC)c2c1CN(c1ncnc3sc4c(c13)CCC4)CC2O.
What is the InChIKey of 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol?
The InChIKey is MEZLEIXDSGVTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-25-14-6-7-15(26-2)17-12(14)8-23(9-13(17)24)19-18-11-4-3-5-16(11)27-20(18)22-10-21-19/h6-7,10,13,24H,3-5,8-9H2,1-2H3.
What are the key properties of 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol?
5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 383.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 18095922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).