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

C26H32N6O3S — CID 158417499

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

17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 158417499) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

• Compound Name: 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
• PubChem CID: 158417499
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
• SMILES: CCN1CCCC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCC1
• InChI: InChI=1S/C26H32N6O3S/c1-2-31-11-3-5-19-15-18(7-10-27-19)26-29-22(17-36-26)25(34)28-21-16-32(20-8-13-35-14-9-20)30-24(21)23(33)6-4-12-31/h7,10,15-17,20H,2-6,8-9,11-14H2,1H3,(H,28,34)
• InChIKey: HABRCQKYKDRMQH-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 158417499) is 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CCN1CCCC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCC1.

What is the InChIKey of 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

The InChIKey is HABRCQKYKDRMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-2-31-11-3-5-19-15-18(7-10-27-19)26-29-22(17-36-26)25(34)28-21-16-32(20-8-13-35-14-9-20)30-24(21)23(33)6-4-12-31/h7,10,15-17,20H,2-6,8-9,11-14H2,1H3,(H,28,34).

What are the key properties of 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 508.65 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[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 158417499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).