(4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

C30H36ClIN6O6S — CID 161353089

About (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene

(4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (PubChem CID 161353089) has the molecular formula C30H36ClIN6O6S and a molecular weight of 771.08 g/mol. Its IUPAC name is (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

Molecular Properties

• Compound Name: (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
• PubChem CID: 161353089
• Molecular Formula: C30H36ClIN6O6S
• Molecular Weight: 771.08 g/mol
• Exact Mass: 770.12
• IUPAC Name: (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
• SMILES: COCOC[C@H]1C[C@H]2COc3c(I)ccnc3N2C1.COCOC[C@H]1C[C@H]2COc3c(Sc4cnc(Cl)cn4)ccnc3N2C1
• InChI: InChI=1S/C17H19ClN4O3S.C13H17IN2O3/c1-23-10-24-8-11-4-12-9-25-16-13(2-3-19-17(16)22(12)7-11)26-15-6-20-14(18)5-21-15;1-17-8-18-6-9-4-10-7-19-12-11(14)2-3-15-13(12)16(10)5-9/h2-3,5-6,11-12H,4,7-10H2,1H3;2-3,9-10H,4-8H2,1H3/t11-,12-;9-,10-/m00/s1
• InChIKey: VOEHTKVCERONFF-UVGTYRCXSA-N
• XLogP: 4.78
• TPSA: 113.42 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.08
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?

The IUPAC name of (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene (CID 161353089) is (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene.

What is the SMILES notation for (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?

The canonical SMILES for (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is COCOC[C@H]1C[C@H]2COc3c(I)ccnc3N2C1.COCOC[C@H]1C[C@H]2COc3c(Sc4cnc(Cl)cn4)ccnc3N2C1.

What is the InChIKey of (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?

The InChIKey is VOEHTKVCERONFF-UVGTYRCXSA-N. The full InChI is InChI=1S/C17H19ClN4O3S.C13H17IN2O3/c1-23-10-24-8-11-4-12-9-25-16-13(2-3-19-17(16)22(12)7-11)26-15-6-20-14(18)5-21-15;1-17-8-18-6-9-4-10-7-19-12-11(14)2-3-15-13(12)16(10)5-9/h2-3,5-6,11-12H,4,7-10H2,1H3;2-3,9-10H,4-8H2,1H3/t11-,12-;9-,10-/m00/s1.

What are the key properties of (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene?

(4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene has a molecular weight of 771.08 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-10-(5-chloropyrazin-2-yl)sulfanyl-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene;(4S,6S)-10-iodo-4-(methoxymethoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene is sourced from PubChem (CID 161353089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).