10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione

C23H26N6O5S — CID 86299070

IUPAC10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H26N6O5S/c30-21-18-14-35-23(27-18)15-2-6-24-19(12-15)34-11-10-32-7-1-5-25-22(31)20-17(26-21)13-29(28-20)16-3-8-33-9-4-16/h2,6,12-14,16H,1,3-5,7-11H2,(H,25,31)(H,26,30)
InChIKeyMWZNPGIZEWWNHI-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.53
Rot. Bonds1

About 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione

10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione (PubChem CID 86299070) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione.

Molecular Properties

Compound Name10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
PubChem CID86299070
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H26N6O5S/c30-21-18-14-35-23(27-18)15-2-6-24-19(12-15)34-11-10-32-7-1-5-25-22(31)20-17(26-21)13-29(28-20)16-3-8-33-9-4-16/h2,6,12-14,16H,1,3-5,7-11H2,(H,25,31)(H,26,30)
InChIKeyMWZNPGIZEWWNHI-UHFFFAOYSA-N
XLogP2.53
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The IUPAC name of 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione (CID 86299070) is 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione.
What is the SMILES notation for 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The canonical SMILES for 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The InChIKey is MWZNPGIZEWWNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c30-21-18-14-35-23(27-18)15-2-6-24-19(12-15)34-11-10-32-7-1-5-25-22(31)20-17(26-21)13-29(28-20)16-3-8-33-9-4-16/h2,6,12-14,16H,1,3-5,7-11H2,(H,25,31)(H,26,30).
What are the key properties of 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione has a molecular weight of 498.57 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-4-yl)-18,21-dioxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione is sourced from PubChem (CID 86299070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).