5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

C24H25N5O4S — CID 22869209

About 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (PubChem CID 22869209) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

Molecular Properties

• Compound Name: 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
• PubChem CID: 22869209
• Molecular Formula: C24H25N5O4S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.16
• IUPAC Name: 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
• SMILES: COc1cnc2c(n1)sc1c(=O)n(CCC3NC[C@@H]4CCc5c(OC)cccc5[C@H]34)c(=O)[nH]c12
• InChI: InChI=1S/C24H25N5O4S/c1-32-16-5-3-4-14-13(16)7-6-12-10-25-15(18(12)14)8-9-29-23(30)21-19(28-24(29)31)20-22(34-21)27-17(33-2)11-26-20/h3-5,11-12,15,18,25H,6-10H2,1-2H3,(H,28,31)/t12-,15?,18+/m0/s1
• InChIKey: KMJXXDIVPBGJMQ-UPQUWCEISA-N
• XLogP: 2.42
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?

The IUPAC name of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (CID 22869209) is 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

What is the SMILES notation for 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?

The canonical SMILES for 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is COc1cnc2c(n1)sc1c(=O)n(CCC3NC[C@@H]4CCc5c(OC)cccc5[C@H]34)c(=O)[nH]c12.

What is the InChIKey of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?

The InChIKey is KMJXXDIVPBGJMQ-UPQUWCEISA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-32-16-5-3-4-14-13(16)7-6-12-10-25-15(18(12)14)8-9-29-23(30)21-19(28-24(29)31)20-22(34-21)27-17(33-2)11-26-20/h3-5,11-12,15,18,25H,6-10H2,1-2H3,(H,28,31)/t12-,15?,18+/m0/s1.

What are the key properties of 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?

5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione has a molecular weight of 479.56 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(3aR,9bR)-6-methoxy-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]isoindol-1-yl]ethyl]-11-methoxy-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is sourced from PubChem (CID 22869209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).