2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol

C24H34N2O3S — CID 73053342

IUPAC2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
SMILESCCC1(N2CCOCC2)CCC(Oc2ccnc3sc4c(c23)[C@@H](CCO)CC4)CC1
InChIInChI=1S/C24H34N2O3S/c1-2-24(26-12-15-28-16-13-26)9-5-18(6-10-24)29-19-7-11-25-23-22(19)21-17(8-14-27)3-4-20(21)30-23/h7,11,17-18,27H,2-6,8-10,12-16H2,1H3/t17-,18?,24?/m1/s1
InChIKeyCPNVMDMDSINJFF-MDPMHESRSA-N
MW430.61 g/mol
LogP4.51
Rot. Bonds6

About 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol

2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol (PubChem CID 73053342) has the molecular formula C24H34N2O3S and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
PubChem CID73053342
Molecular FormulaC24H34N2O3S
Molecular Weight430.61 g/mol
Exact Mass430.23
IUPAC Name2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol
SMILESCCC1(N2CCOCC2)CCC(Oc2ccnc3sc4c(c23)[C@@H](CCO)CC4)CC1
InChIInChI=1S/C24H34N2O3S/c1-2-24(26-12-15-28-16-13-26)9-5-18(6-10-24)29-19-7-11-25-23-22(19)21-17(8-14-27)3-4-20(21)30-23/h7,11,17-18,27H,2-6,8-10,12-16H2,1H3/t17-,18?,24?/m1/s1
InChIKeyCPNVMDMDSINJFF-MDPMHESRSA-N
XLogP4.51
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol?
The IUPAC name of 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol (CID 73053342) is 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol.
What is the SMILES notation for 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol?
The canonical SMILES for 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol is CCC1(N2CCOCC2)CCC(Oc2ccnc3sc4c(c23)[C@@H](CCO)CC4)CC1.
What is the InChIKey of 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol?
The InChIKey is CPNVMDMDSINJFF-MDPMHESRSA-N. The full InChI is InChI=1S/C24H34N2O3S/c1-2-24(26-12-15-28-16-13-26)9-5-18(6-10-24)29-19-7-11-25-23-22(19)21-17(8-14-27)3-4-20(21)30-23/h7,11,17-18,27H,2-6,8-10,12-16H2,1H3/t17-,18?,24?/m1/s1.
What are the key properties of 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol?
2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol has a molecular weight of 430.61 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-12-(4-ethyl-4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanol is sourced from PubChem (CID 73053342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).