10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C24H29N7O4S — CID 153256496

About 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 153256496) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-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: 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
• PubChem CID: 153256496
• Molecular Formula: C24H29N7O4S
• Molecular Weight: 511.61 g/mol
• Exact Mass: 511.20
• IUPAC Name: 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
• SMILES: O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)CCCOCCNc2cc(ccn2)-c2nc1cs2
• InChI: InChI=1S/C24H29N7O4S/c32-20-2-1-10-34-11-5-26-21-14-17(3-4-25-21)24-28-19(16-36-24)23(33)27-18-15-31(29-22(18)20)7-6-30-8-12-35-13-9-30/h3-4,14-16H,1-2,5-13H2,(H,25,26)(H,27,33)
• InChIKey: WUJFJCBUVRXOHT-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.61
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-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 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 153256496) is 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-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 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-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 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)CCCOCCNc2cc(ccn2)-c2nc1cs2.

What is the InChIKey of 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-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 WUJFJCBUVRXOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c32-20-2-1-10-34-11-5-26-21-14-17(3-4-25-21)24-28-19(16-36-24)23(33)27-18-15-31(29-22(18)20)7-6-30-8-12-35-13-9-30/h3-4,14-16H,1-2,5-13H2,(H,25,26)(H,27,33).

What are the key properties of 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?

10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-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 511.61 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-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 153256496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).