10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione

C23H25N7O4S — CID 118641161

IUPAC10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
SMILESO=C1CNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCN1
InChIInChI=1S/C23H25N7O4S/c31-19-11-26-22(33)20-17(12-30(29-20)16-4-8-34-9-5-16)27-21(32)18-13-35-23(28-18)14-3-7-24-15(10-14)2-1-6-25-19/h3,7,10,12-13,16H,1-2,4-6,8-9,11H2,(H,25,31)(H,26,33)(H,27,32)
InChIKeyVAKRJUROSGVNEE-UHFFFAOYSA-N
MW495.57 g/mol
LogP1.80
Rot. Bonds1

About 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione

10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione (PubChem CID 118641161) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione.

Molecular Properties

Compound Name10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
PubChem CID118641161
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione
SMILESO=C1CNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCN1
InChIInChI=1S/C23H25N7O4S/c31-19-11-26-22(33)20-17(12-30(29-20)16-4-8-34-9-5-16)27-21(32)18-13-35-23(28-18)14-3-7-24-15(10-14)2-1-6-25-19/h3,7,10,12-13,16H,1-2,4-6,8-9,11H2,(H,25,31)(H,26,33)(H,27,32)
InChIKeyVAKRJUROSGVNEE-UHFFFAOYSA-N
XLogP1.80
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The IUPAC name of 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione (CID 118641161) is 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione.
What is the SMILES notation for 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The canonical SMILES for 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione is O=C1CNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCN1.
What is the InChIKey of 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
The InChIKey is VAKRJUROSGVNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c31-19-11-26-22(33)20-17(12-30(29-20)16-4-8-34-9-5-16)27-21(32)18-13-35-23(28-18)14-3-7-24-15(10-14)2-1-6-25-19/h3,7,10,12-13,16H,1-2,4-6,8-9,11H2,(H,25,31)(H,26,33)(H,27,32).
What are the key properties of 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione?
10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione has a molecular weight of 495.57 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-4-yl)-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,16-trione is sourced from PubChem (CID 118641161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).