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

C21H28N4O3S — CID 86343750

IUPAC2-[(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
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C2CCC(Oc3ncnc4sc5c(c34)[C@@H](CC(N)=O)CC5)CC2)C1([2H])[2H]
InChIInChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14?,15?/m1/s1/i7D2,8D2,9D2,10D2
InChIKeyVZOLINZYKOLXAC-OAYGSOMHSA-N
MW424.60 g/mol
LogP2.62
Rot. Bonds5

About 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

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 (PubChem CID 86343750) has the molecular formula C21H28N4O3S and a molecular weight of 424.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID86343750
Molecular FormulaC21H28N4O3S
Molecular Weight424.60 g/mol
Exact Mass424.24
IUPAC Name2-[(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
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C2CCC(Oc3ncnc4sc5c(c34)[C@@H](CC(N)=O)CC5)CC2)C1([2H])[2H]
InChIInChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14?,15?/m1/s1/i7D2,8D2,9D2,10D2
InChIKeyVZOLINZYKOLXAC-OAYGSOMHSA-N
XLogP2.62
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-[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
N-(2-amino-2-oxoethyl)-2-[(3R)-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]acetamide;hydrochloride
CID 86695098
(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
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
[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
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
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
2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride
CID 86695173
2-[12-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]acetic acid
CID 77412624

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C2CCC(Oc3ncnc4sc5c(c34)[C@@H](CC(N)=O)CC5)CC2)C1([2H])[2H].
What is the InChIKey of 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?
The InChIKey is VZOLINZYKOLXAC-OAYGSOMHSA-N. The full InChI is InChI=1S/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14?,15?/m1/s1/i7D2,8D2,9D2,10D2.
What are the key properties of 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?
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 has a molecular weight of 424.60 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86343750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).