9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

C32H34N2O6S — CID 170260206

About 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 170260206) has the molecular formula C32H34N2O6S and a molecular weight of 574.70 g/mol. Its IUPAC name is 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

• Compound Name: 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
• PubChem CID: 170260206
• Molecular Formula: C32H34N2O6S
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.21
• IUPAC Name: 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
• SMILES: CCCOc1c(Cc2cccc3ccccc23)c(-c2cccc(C)c2)c2n(c1=O)C(C(=O)O)CN(CCC)S2(=O)=O
• InChI: InChI=1S/C32H34N2O6S/c1-4-16-33-20-27(32(36)37)34-30(35)29(40-17-5-2)26(19-23-13-9-12-22-11-6-7-15-25(22)23)28(31(34)41(33,38)39)24-14-8-10-21(3)18-24/h6-15,18,27H,4-5,16-17,19-20H2,1-3H3,(H,36,37)
• InChIKey: PHAJHBBDILITDE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 105.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?

The IUPAC name of 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 170260206) is 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

What is the SMILES notation for 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?

The canonical SMILES for 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CCCOc1c(Cc2cccc3ccccc23)c(-c2cccc(C)c2)c2n(c1=O)C(C(=O)O)CN(CCC)S2(=O)=O.

What is the InChIKey of 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?

The InChIKey is PHAJHBBDILITDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6S/c1-4-16-33-20-27(32(36)37)34-30(35)29(40-17-5-2)26(19-23-13-9-12-22-11-6-7-15-25(22)23)28(31(34)41(33,38)39)24-14-8-10-21(3)18-24/h6-15,18,27H,4-5,16-17,19-20H2,1-3H3,(H,36,37).

What are the key properties of 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?

9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 574.70 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-methylphenyl)-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-7-propoxy-2-propyl-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 170260206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).