methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate

C33H34F3N3O9S — CID 170263761

About methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate

methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (PubChem CID 170263761) has the molecular formula C33H34F3N3O9S and a molecular weight of 705.71 g/mol. Its IUPAC name is methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
• PubChem CID: 170263761
• Molecular Formula: C33H34F3N3O9S
• Molecular Weight: 705.71 g/mol
• Exact Mass: 705.20
• IUPAC Name: methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
• SMILES: COC(=O)C1CN(C[C@H](O)[C@@H](O)[C@H](O)CCO)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(N)c(=O)n21
• InChI: InChI=1S/C33H34F3N3O9S/c1-48-32(45)24-16-38(17-26(42)29(43)25(41)12-13-40)49(46,47)31-27(20-9-5-10-21(14-20)33(34,35)36)23(28(37)30(44)39(24)31)15-19-8-4-7-18-6-2-3-11-22(18)19/h2-11,14,24-26,29,40-43H,12-13,15-17,37H2,1H3/t24?,25-,26+,29+/m1/s1
• InChIKey: JKRQMKZQEZVXAP-YUONKISRSA-N
• XLogP: 2.04
• TPSA: 192.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.71
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?

The IUPAC name of methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (CID 170263761) is methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.

What is the SMILES notation for methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?

The canonical SMILES for methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is COC(=O)C1CN(C[C@H](O)[C@@H](O)[C@H](O)CCO)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(N)c(=O)n21.

What is the InChIKey of methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?

The InChIKey is JKRQMKZQEZVXAP-YUONKISRSA-N. The full InChI is InChI=1S/C33H34F3N3O9S/c1-48-32(45)24-16-38(17-26(42)29(43)25(41)12-13-40)49(46,47)31-27(20-9-5-10-21(14-20)33(34,35)36)23(28(37)30(44)39(24)31)15-19-8-4-7-18-6-2-3-11-22(18)19/h2-11,14,24-26,29,40-43H,12-13,15-17,37H2,1H3/t24?,25-,26+,29+/m1/s1.

What are the key properties of methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?

methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate has a molecular weight of 705.71 g/mol, XLogP of 2.04, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is sourced from PubChem (CID 170263761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).