6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C19H28N4O4S — CID 156612308

IUPAC6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cccc(C(=O)N2CCCN(S(C)(=O)=O)C3CCCC3C(=O)NCC2)n1
InChIInChI=1S/C19H28N4O4S/c1-14-6-3-8-16(21-14)19(25)22-11-5-12-23(28(2,26)27)17-9-4-7-15(17)18(24)20-10-13-22/h3,6,8,15,17H,4-5,7,9-13H2,1-2H3,(H,20,24)
InChIKeyTZMNWBINNJZLOH-UHFFFAOYSA-N
MW408.52 g/mol
LogP0.78
Rot. Bonds2

About 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156612308) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156612308
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cccc(C(=O)N2CCCN(S(C)(=O)=O)C3CCCC3C(=O)NCC2)n1
InChIInChI=1S/C19H28N4O4S/c1-14-6-3-8-16(21-14)19(25)22-11-5-12-23(28(2,26)27)17-9-4-7-15(17)18(24)20-10-13-22/h3,6,8,15,17H,4-5,7,9-13H2,1-2H3,(H,20,24)
InChIKeyTZMNWBINNJZLOH-UHFFFAOYSA-N
XLogP0.78
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 156612308) is 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is Cc1cccc(C(=O)N2CCCN(S(C)(=O)=O)C3CCCC3C(=O)NCC2)n1.
What is the InChIKey of 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is TZMNWBINNJZLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-14-6-3-8-16(21-14)19(25)22-11-5-12-23(28(2,26)27)17-9-4-7-15(17)18(24)20-10-13-22/h3,6,8,15,17H,4-5,7,9-13H2,1-2H3,(H,20,24).
What are the key properties of 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 408.52 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156612308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).