(1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

About (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

(1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 19253958) has the molecular formula C27H25N3O6S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name	(1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID	19253958
Molecular Formula	C27H25N3O6S2
Molecular Weight	551.65 g/mol
Exact Mass	551.12
IUPAC Name	(1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILES	Cc1ccc(N2C(=O)[C@H]3[C@H](c4cccc(OCC(=O)N5CCOCC5)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
InChI	InChI=1S/C27H25N3O6S2/c1-15-5-7-17(8-6-15)30-25(32)21-20(22-24(28-27(34)38-22)37-23(21)26(30)33)16-3-2-4-18(13-16)36-14-19(31)29-9-11-35-12-10-29/h2-8,13,20-21,23H,9-12,14H2,1H3,(H,28,34)/t20-,21-,23+/m0/s1
InChIKey	VNYZUROQJMWUGU-QNWVGRARSA-N
XLogP	2.78
TPSA	109.01 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 19253958) is (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(N2C(=O)[C@H]3[C@H](c4cccc(OCC(=O)N5CCOCC5)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is VNYZUROQJMWUGU-QNWVGRARSA-N. The full InChI is InChI=1S/C27H25N3O6S2/c1-15-5-7-17(8-6-15)30-25(32)21-20(22-24(28-27(34)38-22)37-23(21)26(30)33)16-3-2-4-18(13-16)36-14-19(31)29-9-11-35-12-10-29/h2-8,13,20-21,23H,9-12,14H2,1H3,(H,28,34)/t20-,21-,23+/m0/s1.

What are the key properties of (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

(1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 551.65 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R,9R)-11-(4-methylphenyl)-8-[3-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 19253958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).