N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide

C23H31N5O4S — CID 133071574

IUPACN-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide
SMILESCC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)CNS(C)(=O)=O)Cc2ccccc21
InChIInChI=1S/C23H31N5O4S/c1-19(29)28-12-6-11-26(17-20-7-5-10-24-15-20)13-14-27(23(30)16-25-33(2,31)32)18-21-8-3-4-9-22(21)28/h3-5,7-10,15,25H,6,11-14,16-18H2,1-2H3
InChIKeyGUVMYRGQHUHZSX-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.22
Rot. Bonds5

About N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide

N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 133071574) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide
PubChem CID133071574
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC NameN-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide
SMILESCC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)CNS(C)(=O)=O)Cc2ccccc21
InChIInChI=1S/C23H31N5O4S/c1-19(29)28-12-6-11-26(17-20-7-5-10-24-15-20)13-14-27(23(30)16-25-33(2,31)32)18-21-8-3-4-9-22(21)28/h3-5,7-10,15,25H,6,11-14,16-18H2,1-2H3
InChIKeyGUVMYRGQHUHZSX-UHFFFAOYSA-N
XLogP1.22
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide with MolForge

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Related Compounds

1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-(2-methoxyphenyl)butan-1-one
CID 110065297
1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(2-methoxy-N-methylanilino)propan-1-one
CID 133073159
1-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-[4-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 110073336
1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 133072818
1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(diethylamino)ethanone
CID 133073111
1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-(4-methoxyphenyl)sulfonylethanone
CID 133073235
1-(2-acetyl-6-benzyl-13-pyridin-3-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-3-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 133073163
(2R)-1-(2-acetyl-6-benzyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-2-amino-3-(3,4-dichlorophenyl)propan-1-one
CID 110074344
1-[9-(2-methylpyridine-3-carbonyl)-6-(pyridin-2-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133073810
(2R)-1-[2-acetyl-6-[(3-methoxyphenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-amino-3-methylbutan-1-one
CID 133066100
N-[2-oxo-2-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethyl]methanesulfonamide
CID 110066697
2-acetyl-N-(4-methoxyphenyl)sulfonyl-10-(pyridin-3-ylmethyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxamide
CID 155992309

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide (CID 133071574) is N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide is CC(=O)N1CCCN(Cc2cccnc2)CCN(C(=O)CNS(C)(=O)=O)Cc2ccccc21.
What is the InChIKey of N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is GUVMYRGQHUHZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-19(29)28-12-6-11-26(17-20-7-5-10-24-15-20)13-14-27(23(30)16-25-33(2,31)32)18-21-8-3-4-9-22(21)28/h3-5,7-10,15,25H,6,11-14,16-18H2,1-2H3.
What are the key properties of N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 473.60 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-acetyl-6-(pyridin-3-ylmethyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 133071574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).