10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

C22H25N7O3S — CID 86299141

IUPAC10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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)NCCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C22H25N7O3S/c30-20-17-13-33-22(27-17)14-3-8-24-18(11-14)23-6-1-2-7-25-21(31)19-16(26-20)12-29(28-19)15-4-9-32-10-5-15/h3,8,11-13,15H,1-2,4-7,9-10H2,(H,23,24)(H,25,31)(H,26,30)
InChIKeyAWLFKTBVVHIGNW-UHFFFAOYSA-N
MW467.56 g/mol
LogP2.94
Rot. Bonds1

About 10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (PubChem CID 86299141) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is 10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
PubChem CID86299141
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC Name10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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)NCCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C22H25N7O3S/c30-20-17-13-33-22(27-17)14-3-8-24-18(11-14)23-6-1-2-7-25-21(31)19-16(26-20)12-29(28-19)15-4-9-32-10-5-15/h3,8,11-13,15H,1-2,4-7,9-10H2,(H,23,24)(H,25,31)(H,26,30)
InChIKeyAWLFKTBVVHIGNW-UHFFFAOYSA-N
XLogP2.94
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (CID 86299141) is 10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[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)NCCCCNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The InChIKey is AWLFKTBVVHIGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c30-20-17-13-33-22(27-17)14-3-8-24-18(11-14)23-6-1-2-7-25-21(31)19-16(26-20)12-29(28-19)15-4-9-32-10-5-15/h3,8,11-13,15H,1-2,4-7,9-10H2,(H,23,24)(H,25,31)(H,26,30).
What are the key properties of 10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[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-7,10,11,14,19,21,25-heptazatetracyclo[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 467.56 g/mol, XLogP of 2.94, 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-7,10,11,14,19,21,25-heptazatetracyclo[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 86299141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).