2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol

C21H29N3O2S — CID 123609776

IUPAC2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
SMILESOCCC1CCc2sc3ncnc(OC4CCC(N5CCCC5)CC4)c3c21
InChIInChI=1S/C21H29N3O2S/c25-12-9-14-3-8-17-18(14)19-20(22-13-23-21(19)27-17)26-16-6-4-15(5-7-16)24-10-1-2-11-24/h13-16,25H,1-12H2
InChIKeyLLYFGAMMPINNPE-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.89
Rot. Bonds5

About 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol

2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol (PubChem CID 123609776) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol.

Molecular Properties

Compound Name2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
PubChem CID123609776
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
SMILESOCCC1CCc2sc3ncnc(OC4CCC(N5CCCC5)CC4)c3c21
InChIInChI=1S/C21H29N3O2S/c25-12-9-14-3-8-17-18(14)19-20(22-13-23-21(19)27-17)26-16-6-4-15(5-7-16)24-10-1-2-11-24/h13-16,25H,1-12H2
InChIKeyLLYFGAMMPINNPE-UHFFFAOYSA-N
XLogP3.89
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
CID 77412612
2-[12-[4-(methylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
CID 77411425
3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanenitrile
CID 123414399
(2S)-1-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propan-2-ol
CID 86345067
2-amino-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 123924775
[12-(4-methylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 123211634
2-hydroxy-3-[12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 77412650
2-[(3R)-12-[4-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetamide
CID 86343750
magnesium;tert-butyl-[2-[(3R)-12-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-3-yl]ethoxy]-dimethylsilane;tert-butyl-dimethyl-[2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethoxy]silane;carbanide;4-morpholin-4-ylcyclohexan-1-ol;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetaldehyde;2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol;bromide
CID 158920594
[4-[[3-(2-methoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]oxy]cyclohexyl]methylidene-dimethylazanium
CID 123434882
[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 86695264
4-[4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexyl]morpholine
CID 86695248

Frequently Asked Questions

What is the IUPAC name of 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol?
The IUPAC name of 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol (CID 123609776) is 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol.
What is the SMILES notation for 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol?
The canonical SMILES for 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol is OCCC1CCc2sc3ncnc(OC4CCC(N5CCCC5)CC4)c3c21.
What is the InChIKey of 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol?
The InChIKey is LLYFGAMMPINNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c25-12-9-14-3-8-17-18(14)19-20(22-13-23-21(19)27-17)26-16-6-4-15(5-7-16)24-10-1-2-11-24/h13-16,25H,1-12H2.
What are the key properties of 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol?
2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol has a molecular weight of 387.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(4-pyrrolidin-1-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol is sourced from PubChem (CID 123609776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).