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-6,13,18-trione

C23H25N7O4S — CID 90431128

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-6,13,18-trione
SMILESO=C1CCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCCN1
InChIInChI=1S/C23H25N7O4S/c31-19-2-1-15-11-14(3-6-24-15)23-28-18(13-35-23)21(32)27-17-12-30(16-4-9-34-10-5-16)29-20(17)22(33)26-8-7-25-19/h3,6,11-13,16H,1-2,4-5,7-10H2,(H,25,31)(H,26,33)(H,27,32)
InChIKeyQJDZEJRBGWJRDX-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-6,13,18-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-6,13,18-trione (PubChem CID 90431128) 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-6,13,18-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-6,13,18-trione
PubChem CID90431128
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-6,13,18-trione
SMILESO=C1CCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCCN1
InChIInChI=1S/C23H25N7O4S/c31-19-2-1-15-11-14(3-6-24-15)23-28-18(13-35-23)21(32)27-17-12-30(16-4-9-34-10-5-16)29-20(17)22(33)26-8-7-25-19/h3,6,11-13,16H,1-2,4-5,7-10H2,(H,25,31)(H,26,33)(H,27,32)
InChIKeyQJDZEJRBGWJRDX-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-6,13,18-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-6,13,18-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-6,13,18-trione (CID 90431128) 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-6,13,18-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-6,13,18-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-6,13,18-trione is O=C1CCc2cc(ccn2)-c2nc(cs2)C(=O)Nc2cn(C3CCOCC3)nc2C(=O)NCCN1.
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-6,13,18-trione?
The InChIKey is QJDZEJRBGWJRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4S/c31-19-2-1-15-11-14(3-6-24-15)23-28-18(13-35-23)21(32)27-17-12-30(16-4-9-34-10-5-16)29-20(17)22(33)26-8-7-25-19/h3,6,11-13,16H,1-2,4-5,7-10H2,(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-6,13,18-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-6,13,18-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-6,13,18-trione is sourced from PubChem (CID 90431128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).