6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

C19H28N4O4S — CID 156612302

IUPAC6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cc(C(=O)N2CCCN(S(C)(=O)=O)C3CCCC3C(=O)NCC2)ccn1
InChIInChI=1S/C19H28N4O4S/c1-14-13-15(7-8-20-14)19(25)22-10-4-11-23(28(2,26)27)17-6-3-5-16(17)18(24)21-9-12-22/h7-8,13,16-17H,3-6,9-12H2,1-2H3,(H,21,24)
InChIKeyHFVLRKSDBFEAMI-UHFFFAOYSA-N
MW408.52 g/mol
LogP0.78
Rot. Bonds2

About 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one

6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156612302) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

Compound Name6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
PubChem CID156612302
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
SMILESCc1cc(C(=O)N2CCCN(S(C)(=O)=O)C3CCCC3C(=O)NCC2)ccn1
InChIInChI=1S/C19H28N4O4S/c1-14-13-15(7-8-20-14)19(25)22-10-4-11-23(28(2,26)27)17-6-3-5-16(17)18(24)21-9-12-22/h7-8,13,16-17H,3-6,9-12H2,1-2H3,(H,21,24)
InChIKeyHFVLRKSDBFEAMI-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

Analyze 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one with MolForge

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Related Compounds

6-(6-methylpyridine-2-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612308
2-methylsulfonyl-6-(thiophene-3-carbonyl)-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612303
6-(2-ethylpyrazole-3-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one
CID 156612345
4-(1H-indazole-3-carbonyl)-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612298
1-(2-methylpyridine-4-carbonyl)piperidin-3-one
CID 106753061
4-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-methylsulfonyl-3,5,6,7,8a,9,10,11,12,12a-decahydro-2H-benzo[h][1,4,7]triazecin-8-one
CID 156612276
(3-aminopiperidin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106752260
(4-hydroxy-4-methylazepan-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 107406591
2-[4-(2-methylpyridine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 106752588
2-benzoyl-N,N-dimethyl-10-oxo-2,6,9-triazabicyclo[9.3.0]tetradecane-6-carboxamide
CID 156612211
(1S,11R)-2-(6-methylpyridine-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199266
9-(2-methylpyridine-4-carbonyl)-3,9-diazaspiro[5.5]undecane-2,4-dione
CID 155579356

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The IUPAC name of 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one (CID 156612302) is 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one.
What is the SMILES notation for 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The canonical SMILES for 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is Cc1cc(C(=O)N2CCCN(S(C)(=O)=O)C3CCCC3C(=O)NCC2)ccn1.
What is the InChIKey of 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
The InChIKey is HFVLRKSDBFEAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-14-13-15(7-8-20-14)19(25)22-10-4-11-23(28(2,26)27)17-6-3-5-16(17)18(24)21-9-12-22/h7-8,13,16-17H,3-6,9-12H2,1-2H3,(H,21,24).
What are the key properties of 6-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one?
6-(2-methylpyridine-4-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-(2-methylpyridine-4-carbonyl)-2-methylsulfonyl-2,6,9-triazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156612302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).