(6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone

C16H20ClN3O5S — CID 131688871

About (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone

(6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone (PubChem CID 131688871) has the molecular formula C16H20ClN3O5S and a molecular weight of 401.87 g/mol. Its IUPAC name is (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone.

Molecular Properties

• Compound Name: (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
• PubChem CID: 131688871
• Molecular Formula: C16H20ClN3O5S
• Molecular Weight: 401.87 g/mol
• Exact Mass: 401.08
• IUPAC Name: (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone
• SMILES: COCCN1C[C@@]23CN(C(=O)c4cccc(Cl)n4)C[C@@H](C[C@@H]2S1(=O)=O)O3
• InChI: InChI=1S/C16H20ClN3O5S/c1-24-6-5-20-10-16-9-19(15(21)12-3-2-4-14(17)18-12)8-11(25-16)7-13(16)26(20,22)23/h2-4,11,13H,5-10H2,1H3/t11-,13+,16+/m1/s1
• InChIKey: FDBCDQWQCKYDBL-FFSVYQOJSA-N
• XLogP: 0.38
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.87
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?

The IUPAC name of (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone (CID 131688871) is (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone.

What is the SMILES notation for (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?

The canonical SMILES for (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone is COCCN1C[C@@]23CN(C(=O)c4cccc(Cl)n4)C[C@@H](C[C@@H]2S1(=O)=O)O3.

What is the InChIKey of (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?

The InChIKey is FDBCDQWQCKYDBL-FFSVYQOJSA-N. The full InChI is InChI=1S/C16H20ClN3O5S/c1-24-6-5-20-10-16-9-19(15(21)12-3-2-4-14(17)18-12)8-11(25-16)7-13(16)26(20,22)23/h2-4,11,13H,5-10H2,1H3/t11-,13+,16+/m1/s1.

What are the key properties of (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone?

(6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone has a molecular weight of 401.87 g/mol, XLogP of 0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloro-2-pyridinyl)-[(1S,5S,7R)-3-(2-methoxyethyl)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]methanone is sourced from PubChem (CID 131688871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).