(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

C20H28N4O3S — CID 71667678

About (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

(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 (PubChem CID 71667678) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 71667678
• Molecular Formula: C20H28N4O3S
• Molecular Weight: 404.54 g/mol
• Exact Mass: 404.19
• IUPAC Name: (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
• SMILES: CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](C[C@@H](O)C(N)=O)CC4)CC1
• InChI: InChI=1S/C20H28N4O3S/c1-24(2)12-4-6-13(7-5-12)27-19-17-16-11(9-14(25)18(21)26)3-8-15(16)28-20(17)23-10-22-19/h10-14,25H,3-9H2,1-2H3,(H2,21,26)/t11-,12?,13?,14-/m1/s1
• InChIKey: OPUNYSAPRORGRS-BLYZHGLHSA-N
• XLogP: 2.21
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.54
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)C1CCC(Oc2ncnc3sc4c(c23)[C@@H](C[C@@H](O)C(N)=O)CC4)CC1.

What is the InChIKey of (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?

The InChIKey is OPUNYSAPRORGRS-BLYZHGLHSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-24(2)12-4-6-13(7-5-12)27-19-17-16-11(9-14(25)18(21)26)3-8-15(16)28-20(17)23-10-22-19/h10-14,25H,3-9H2,1-2H3,(H2,21,26)/t11-,12?,13?,14-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 404.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 71667678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).