[(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone

C28H28N4O4S — CID 168940573

About [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone

[(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone (PubChem CID 168940573) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone
• PubChem CID: 168940573
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone
• SMILES: O=C([C@@H]1[C@H]2C#C[C@H]2CN1S(=O)(=O)c1ccc(N2CCC2)c(-c2cc3ccccc3[nH]2)c1)N1CCOCC1
• InChI: InChI=1S/C28H28N4O4S/c33-28(31-12-14-36-15-13-31)27-22-8-6-20(22)18-32(27)37(34,35)21-7-9-26(30-10-3-11-30)23(17-21)25-16-19-4-1-2-5-24(19)29-25/h1-2,4-5,7,9,16-17,20,22,27,29H,3,10-15,18H2/t20-,22-,27-/m0/s1
• InChIKey: XZRWXNGXXKBJCH-CLHVYKLBSA-N
• XLogP: 2.53
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone (CID 168940573) is [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1[C@H]2C#C[C@H]2CN1S(=O)(=O)c1ccc(N2CCC2)c(-c2cc3ccccc3[nH]2)c1)N1CCOCC1.

What is the InChIKey of [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone?

The InChIKey is XZRWXNGXXKBJCH-CLHVYKLBSA-N. The full InChI is InChI=1S/C28H28N4O4S/c33-28(31-12-14-36-15-13-31)27-22-8-6-20(22)18-32(27)37(34,35)21-7-9-26(30-10-3-11-30)23(17-21)25-16-19-4-1-2-5-24(19)29-25/h1-2,4-5,7,9,16-17,20,22,27,29H,3,10-15,18H2/t20-,22-,27-/m0/s1.

What are the key properties of [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone?

[(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone has a molecular weight of 516.62 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 168940573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).