10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

C23H26N6O3S — CID 118641364

IUPAC10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H26N6O3S/c30-21-19-14-33-23(27-19)15-5-9-24-16(12-15)4-2-1-3-8-25-22(31)20-18(26-21)13-29(28-20)17-6-10-32-11-7-17/h5,9,12-14,17H,1-4,6-8,10-11H2,(H,25,31)(H,26,30)
InChIKeyLIEFOEBAUXOYCZ-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.46
Rot. Bonds1

About 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (PubChem CID 118641364) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione.

Molecular Properties

Compound Name10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
PubChem CID118641364
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H26N6O3S/c30-21-19-14-33-23(27-19)15-5-9-24-16(12-15)4-2-1-3-8-25-22(31)20-18(26-21)13-29(28-20)17-6-10-32-11-7-17/h5,9,12-14,17H,1-4,6-8,10-11H2,(H,25,31)(H,26,30)
InChIKeyLIEFOEBAUXOYCZ-UHFFFAOYSA-N
XLogP3.46
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The IUPAC name of 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (CID 118641364) is 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione.
What is the SMILES notation for 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The canonical SMILES for 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCCc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The InChIKey is LIEFOEBAUXOYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c30-21-19-14-33-23(27-19)15-5-9-24-16(12-15)4-2-1-3-8-25-22(31)20-18(26-21)13-29(28-20)17-6-10-32-11-7-17/h5,9,12-14,17H,1-4,6-8,10-11H2,(H,25,31)(H,26,30).
What are the key properties of 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione has a molecular weight of 466.57 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-4-yl)-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione is sourced from PubChem (CID 118641364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).