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

C29H25F3N2O5S — CID 163527006

IUPACmethyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
SMILESCOC(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(C)c(=O)n21
InChIInChI=1S/C29H25F3N2O5S/c1-17-23(15-19-10-6-9-18-8-4-5-13-22(18)19)25(20-11-7-12-21(14-20)29(30,31)32)27-34(26(17)35)24(28(36)39-3)16-33(2)40(27,37)38/h4-14,24H,15-16H2,1-3H3
InChIKeyDPQLAMNLRODGCT-UHFFFAOYSA-N
MW570.59 g/mol
LogP4.93
Rot. Bonds4

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

methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (PubChem CID 163527006) has the molecular formula C29H25F3N2O5S and a molecular weight of 570.59 g/mol. Its IUPAC name is methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
PubChem CID163527006
Molecular FormulaC29H25F3N2O5S
Molecular Weight570.59 g/mol
Exact Mass570.14
IUPAC Namemethyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
SMILESCOC(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(C)c(=O)n21
InChIInChI=1S/C29H25F3N2O5S/c1-17-23(15-19-10-6-9-18-8-4-5-13-22(18)19)25(20-11-7-12-21(14-20)29(30,31)32)27-34(26(17)35)24(28(36)39-3)16-33(2)40(27,37)38/h4-14,24H,15-16H2,1-3H3
InChIKeyDPQLAMNLRODGCT-UHFFFAOYSA-N
XLogP4.93
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.59
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The IUPAC name of methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (CID 163527006) is methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.
What is the SMILES notation for methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The canonical SMILES for methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is COC(=O)C1CN(C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)c(C)c(=O)n21.
What is the InChIKey of methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The InChIKey is DPQLAMNLRODGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c1-17-23(15-19-10-6-9-18-8-4-5-13-22(18)19)25(20-11-7-12-21(14-20)29(30,31)32)27-34(26(17)35)24(28(36)39-3)16-33(2)40(27,37)38/h4-14,24H,15-16H2,1-3H3.
What are the key properties of methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate has a molecular weight of 570.59 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,7-dimethyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is sourced from PubChem (CID 163527006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).