9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C22H27N3O5S2 — CID 43843951

About 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 43843951) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 43843951
• Molecular Formula: C22H27N3O5S2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.14
• IUPAC Name: 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: CCC1(C)c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)N5CCOCC5)C(=O)C34)C21
• InChI: InChI=1S/C22H27N3O5S2/c1-3-22(2)15-10-8-11(16(15)31-18-17(22)32-21(29)23-18)14-13(10)19(27)25(20(14)28)9-12(26)24-4-6-30-7-5-24/h10-11,13-16H,3-9H2,1-2H3,(H,23,29)
• InChIKey: XNRLJPMDYCDMFV-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 99.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43843951) is 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CCC1(C)c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(CC(=O)N5CCOCC5)C(=O)C34)C21.

What is the InChIKey of 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is XNRLJPMDYCDMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-3-22(2)15-10-8-11(16(15)31-18-17(22)32-21(29)23-18)14-13(10)19(27)25(20(14)28)9-12(26)24-4-6-30-7-5-24/h10-11,13-16H,3-9H2,1-2H3,(H,23,29).

What are the key properties of 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 477.61 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-ethyl-9-methyl-14-(2-morpholin-4-yl-2-oxoethyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 43843951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).