8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol

C16H19N3OS — CID 133298049

IUPAC8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(C1)N2c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H19N3OS/c20-11-6-9-4-5-10(7-11)19(9)15-14-12-2-1-3-13(12)21-16(14)18-8-17-15/h8-11,20H,1-7H2
InChIKeyJEEMOUQEKASXIA-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.67
Rot. Bonds1

About 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 133298049) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID133298049
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(C1)N2c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H19N3OS/c20-11-6-9-4-5-10(7-11)19(9)15-14-12-2-1-3-13(12)21-16(14)18-8-17-15/h8-11,20H,1-7H2
InChIKeyJEEMOUQEKASXIA-UHFFFAOYSA-N
XLogP2.67
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(3S)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol
CID 9283177
(3S,5R)-5-(hydroxymethyl)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 97248159
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
4-methyl-2-[1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]cyclohexan-1-ol
CID 119037589
12-imidazol-1-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4884025
3-methyl-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 86806063
[(1R,2R)-2-methylcyclopropyl]-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methanone
CID 97218103
[(2R)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-2-yl]methylurea
CID 97085354
ethyl 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133298043
(4R,5R)-7-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-7-azaspiro[4.5]decan-4-ol
CID 135118424
(3R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylic acid
CID 2509943
(2R)-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 7367723

Frequently Asked Questions

What is the IUPAC name of 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 133298049) is 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol is OC1CC2CCC(C1)N2c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is JEEMOUQEKASXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-11-6-9-4-5-10(7-11)19(9)15-14-12-2-1-3-13(12)21-16(14)18-8-17-15/h8-11,20H,1-7H2.
What are the key properties of 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol?
8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 301.42 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 133298049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).