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-dione

C23H27N7O3S — CID 90431135

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-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCNCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H27N7O3S/c31-21-19-14-34-23(28-19)15-3-7-25-16(12-15)2-1-6-24-8-9-26-22(32)20-18(27-21)13-30(29-20)17-4-10-33-11-5-17/h3,7,12-14,17,24H,1-2,4-6,8-11H2,(H,26,32)(H,27,31)
InChIKeyIZWGIJDOSIGHDL-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.27
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-dione

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-dione (PubChem CID 90431135) has the molecular formula C23H27N7O3S and a molecular weight of 481.58 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-dione.

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-dione
PubChem CID90431135
Molecular FormulaC23H27N7O3S
Molecular Weight481.58 g/mol
Exact Mass481.19
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-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCNCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H27N7O3S/c31-21-19-14-34-23(28-19)15-3-7-25-16(12-15)2-1-6-24-8-9-26-22(32)20-18(27-21)13-30(29-20)17-4-10-33-11-5-17/h3,7,12-14,17,24H,1-2,4-6,8-11H2,(H,26,32)(H,27,31)
InChIKeyIZWGIJDOSIGHDL-UHFFFAOYSA-N
XLogP2.27
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.27
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-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-dione?
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-dione (CID 90431135) 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-dione.
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-dione?
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-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCNCCCc2cc(ccn2)-c2nc1cs2.
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-dione?
The InChIKey is IZWGIJDOSIGHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S/c31-21-19-14-34-23(28-19)15-3-7-25-16(12-15)2-1-6-24-8-9-26-22(32)20-18(27-21)13-30(29-20)17-4-10-33-11-5-17/h3,7,12-14,17,24H,1-2,4-6,8-11H2,(H,26,32)(H,27,31).
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-dione?
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-dione has a molecular weight of 481.58 g/mol, XLogP of 2.27, 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-dione is sourced from PubChem (CID 90431135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).