15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione

C22H25N7O5S — CID 130238511

IUPAC15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C22H25N7O5S/c30-21-18-3-1-2-17(25-18)15-12-24-28(13-15)7-11-35(32,33)10-6-23-22(31)20-19(26-21)14-29(27-20)16-4-8-34-9-5-16/h1-3,12-14,16H,4-11H2,(H,23,31)(H,26,30)
InChIKeyZPSISUBGELPDHU-UHFFFAOYSA-N
MW499.55 g/mol
LogP0.90
Rot. Bonds1

About 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione

15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione (PubChem CID 130238511) has the molecular formula C22H25N7O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione.

Molecular Properties

Compound Name15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
PubChem CID130238511
Molecular FormulaC22H25N7O5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCn2cc(cn2)-c2cccc1n2
InChIInChI=1S/C22H25N7O5S/c30-21-18-3-1-2-17(25-18)15-12-24-28(13-15)7-11-35(32,33)10-6-23-22(31)20-19(26-21)14-29(27-20)16-4-8-34-9-5-16/h1-3,12-14,16H,4-11H2,(H,23,31)(H,26,30)
InChIKeyZPSISUBGELPDHU-UHFFFAOYSA-N
XLogP0.90
TPSA150.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?
The IUPAC name of 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione (CID 130238511) is 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione.
What is the SMILES notation for 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?
The canonical SMILES for 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCS(=O)(=O)CCn2cc(cn2)-c2cccc1n2.
What is the InChIKey of 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?
The InChIKey is ZPSISUBGELPDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5S/c30-21-18-3-1-2-17(25-18)15-12-24-28(13-15)7-11-35(32,33)10-6-23-22(31)20-19(26-21)14-29(27-20)16-4-8-34-9-5-16/h1-3,12-14,16H,4-11H2,(H,23,31)(H,26,30).
What are the key properties of 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione?
15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione has a molecular weight of 499.55 g/mol, XLogP of 0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(oxan-4-yl)-8,8-dioxo-8λ6-thia-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione is sourced from PubChem (CID 130238511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).