6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C19H22N4O5S — CID 90586929

IUPAC6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCn1c(C(=O)N2CCC(S(C)(=O)=O)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C19H22N4O5S/c1-28-10-9-22-15(19(25)21-8-6-13(12-21)29(2,26)27)11-14-17(22)20-16-5-3-4-7-23(16)18(14)24/h3-5,7,11,13H,6,8-10,12H2,1-2H3
InChIKeyHOHFTDNKOZTHFA-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.55
Rot. Bonds5

About 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 90586929) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID90586929
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCOCCn1c(C(=O)N2CCC(S(C)(=O)=O)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C19H22N4O5S/c1-28-10-9-22-15(19(25)21-8-6-13(12-21)29(2,26)27)11-14-17(22)20-16-5-3-4-7-23(16)18(14)24/h3-5,7,11,13H,6,8-10,12H2,1-2H3
InChIKeyHOHFTDNKOZTHFA-UHFFFAOYSA-N
XLogP0.55
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 90586929) is 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is COCCn1c(C(=O)N2CCC(S(C)(=O)=O)C2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is HOHFTDNKOZTHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-28-10-9-22-15(19(25)21-8-6-13(12-21)29(2,26)27)11-14-17(22)20-16-5-3-4-7-23(16)18(14)24/h3-5,7,11,13H,6,8-10,12H2,1-2H3.
What are the key properties of 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 418.48 g/mol, XLogP of 0.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 90586929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).