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

C26H35N3O4S — CID 73053341

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

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone (PubChem CID 73053341) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone
• PubChem CID: 73053341
• Molecular Formula: C26H35N3O4S
• Molecular Weight: 485.65 g/mol
• Exact Mass: 485.23
• IUPAC Name: 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone
• SMILES: O=C(C[C@H]1CCc2sc3nccc(OC4CCC(N5CCOCC5)CC4)c3c21)N1CC[C@H](O)C1
• InChI: InChI=1S/C26H35N3O4S/c30-19-8-10-29(16-19)23(31)15-17-1-6-22-24(17)25-21(7-9-27-26(25)34-22)33-20-4-2-18(3-5-20)28-11-13-32-14-12-28/h7,9,17-20,30H,1-6,8,10-16H2/t17-,18?,19+,20?/m1/s1
• InChIKey: WOVCFVHFYQCJNP-SOAISFHBSA-N
• XLogP: 3.33
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone?

The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone (CID 73053341) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone is O=C(C[C@H]1CCc2sc3nccc(OC4CCC(N5CCOCC5)CC4)c3c21)N1CC[C@H](O)C1.

What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone?

The InChIKey is WOVCFVHFYQCJNP-SOAISFHBSA-N. The full InChI is InChI=1S/C26H35N3O4S/c30-19-8-10-29(16-19)23(31)15-17-1-6-22-24(17)25-21(7-9-27-26(25)34-22)33-20-4-2-18(3-5-20)28-11-13-32-14-12-28/h7,9,17-20,30H,1-6,8,10-16H2/t17-,18?,19+,20?/m1/s1.

What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone?

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone has a molecular weight of 485.65 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]ethanone is sourced from PubChem (CID 73053341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).