ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate

C28H31N5O4S — CID 22464776

About ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate

ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate (PubChem CID 22464776) has the molecular formula C28H31N5O4S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate
• PubChem CID: 22464776
• Molecular Formula: C28H31N5O4S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate
• SMILES: CCOC(=O)N1Cc2sc3ncn(CCN4CCN(c5c(OC)ccc6ccccc56)CC4)c(=O)c3c2C1
• InChI: InChI=1S/C28H31N5O4S/c1-3-37-28(35)33-16-21-23(17-33)38-26-24(21)27(34)32(18-29-26)15-12-30-10-13-31(14-11-30)25-20-7-5-4-6-19(20)8-9-22(25)36-2/h4-9,18H,3,10-17H2,1-2H3
• InChIKey: BHMNSLZNBAYYIF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 80.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate?

The IUPAC name of ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate (CID 22464776) is ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate.

What is the SMILES notation for ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate?

The canonical SMILES for ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate is CCOC(=O)N1Cc2sc3ncn(CCN4CCN(c5c(OC)ccc6ccccc56)CC4)c(=O)c3c2C1.

What is the InChIKey of ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate?

The InChIKey is BHMNSLZNBAYYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4S/c1-3-37-28(35)33-16-21-23(17-33)38-26-24(21)27(34)32(18-29-26)15-12-30-10-13-31(14-11-30)25-20-7-5-4-6-19(20)8-9-22(25)36-2/h4-9,18H,3,10-17H2,1-2H3.

What are the key properties of ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate?

ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate has a molecular weight of 533.65 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 11-[2-[4-(2-methoxynaphthalen-1-yl)piperazin-1-yl]ethyl]-12-oxo-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-4-carboxylate is sourced from PubChem (CID 22464776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).