4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine

C23H26ClN5O5S — CID 174038524

About 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine

4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine (PubChem CID 174038524) has the molecular formula C23H26ClN5O5S and a molecular weight of 520.01 g/mol. Its IUPAC name is 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine.

Molecular Properties

• Compound Name: 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine
• PubChem CID: 174038524
• Molecular Formula: C23H26ClN5O5S
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.13
• IUPAC Name: 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine
• SMILES: CO[C@@H]1C(N=[N+]=[N-])[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)cnc1N1CCOCC1
• InChI: InChI=1S/C23H26ClN5O5S/c1-30-20-18(27-28-25)19-16(13-32-22(34-19)14-5-3-2-4-6-14)33-23(20)35-17-11-15(24)12-26-21(17)29-7-9-31-10-8-29/h2-6,11-12,16,18-20,22-23H,7-10,13H2,1H3/t16?,18?,19-,20+,22?,23+/m0/s1
• InChIKey: RBLOGJGBQAZRCF-QQZCSTCKSA-N
• XLogP: 4.20
• TPSA: 111.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine?

The IUPAC name of 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine (CID 174038524) is 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine.

What is the SMILES notation for 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine?

The canonical SMILES for 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine is CO[C@@H]1C(N=[N+]=[N-])[C@H]2OC(c3ccccc3)OCC2O[C@@H]1Sc1cc(Cl)cnc1N1CCOCC1.

What is the InChIKey of 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine?

The InChIKey is RBLOGJGBQAZRCF-QQZCSTCKSA-N. The full InChI is InChI=1S/C23H26ClN5O5S/c1-30-20-18(27-28-25)19-16(13-32-22(34-19)14-5-3-2-4-6-14)33-23(20)35-17-11-15(24)12-26-21(17)29-7-9-31-10-8-29/h2-6,11-12,16,18-20,22-23H,7-10,13H2,1H3/t16?,18?,19-,20+,22?,23+/m0/s1.

What are the key properties of 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine?

4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine has a molecular weight of 520.01 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[(6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]morpholine is sourced from PubChem (CID 174038524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).