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

C38H35F3N6O7S — CID 166171652

IUPACmethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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(CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C38H35F3N6O7S/c1-43-33-32(34(49)44(2)37(43)51)45(22-42-33)16-6-7-17-46-21-29(36(50)54-3)47-30(48)20-26(18-24-12-8-11-23-10-4-5-15-28(23)24)31(35(47)55(46,52)53)25-13-9-14-27(19-25)38(39,40)41/h4-5,8-15,19-20,22,29H,6-7,16-18,21H2,1-3H3
InChIKeyHDGQOWMUGBULOE-UHFFFAOYSA-N
MW776.79 g/mol
LogP4.22
Rot. Bonds9

About methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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 166171652) has the molecular formula C38H35F3N6O7S and a molecular weight of 776.79 g/mol. Its IUPAC name is methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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 CID166171652
Molecular FormulaC38H35F3N6O7S
Molecular Weight776.79 g/mol
Exact Mass776.22
IUPAC Namemethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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(CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C38H35F3N6O7S/c1-43-33-32(34(49)44(2)37(43)51)45(22-42-33)16-6-7-17-46-21-29(36(50)54-3)47-30(48)20-26(18-24-12-8-11-23-10-4-5-15-28(23)24)31(35(47)55(46,52)53)25-13-9-14-27(19-25)38(39,40)41/h4-5,8-15,19-20,22,29H,6-7,16-18,21H2,1-3H3
InChIKeyHDGQOWMUGBULOE-UHFFFAOYSA-N
XLogP4.22
TPSA147.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.79
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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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Related Compounds

2-[4-methoxycarbonyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazin-2-yl]acetic acid
CID 163534436
2-butyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171574
methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 44556457
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
N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
CID 166171350
7-bromo-2-[(4-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 172833410
7-ethyl-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171393
methyl 6-chloro-1-(cyclohexylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylate
CID 170264605
1,3-dimethyl-7-[2-[3-(trifluoromethyl)anilino]ethyl]purine-2,6-dione
CID 24562265
methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 166171703
3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166171399
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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 166171652) is methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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(CCCCn2cnc3c2c(=O)n(C)c(=O)n3C)S(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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 HDGQOWMUGBULOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N6O7S/c1-43-33-32(34(49)44(2)37(43)51)45(22-42-33)16-6-7-17-46-21-29(36(50)54-3)47-30(48)20-26(18-24-12-8-11-23-10-4-5-15-28(23)24)31(35(47)55(46,52)53)25-13-9-14-27(19-25)38(39,40)41/h4-5,8-15,19-20,22,29H,6-7,16-18,21H2,1-3H3.
What are the key properties of methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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 776.79 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-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 166171652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).