3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

C25H38N6O2 — CID 155991527

IUPAC3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)Cn2cncn2)Cc2ccccc21
InChIInChI=1S/C25H38N6O2/c1-20(2)14-24(32)31-11-7-10-28(15-21(3)4)12-13-29(16-22-8-5-6-9-23(22)31)25(33)17-30-19-26-18-27-30/h5-6,8-9,18-21H,7,10-17H2,1-4H3
InChIKeyNWHKQZKGDIGWAS-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.05
Rot. Bonds6

About 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (PubChem CID 155991527) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
PubChem CID155991527
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)Cn2cncn2)Cc2ccccc21
InChIInChI=1S/C25H38N6O2/c1-20(2)14-24(32)31-11-7-10-28(15-21(3)4)12-13-29(16-22-8-5-6-9-23(22)31)25(33)17-30-19-26-18-27-30/h5-6,8-9,18-21H,7,10-17H2,1-4H3
InChIKeyNWHKQZKGDIGWAS-UHFFFAOYSA-N
XLogP3.05
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one with MolForge

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Related Compounds

3-methyl-1-[6-(2-methylpropyl)-9-[3-(4-pyridin-2-ylpiperazin-1-yl)propanoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
CID 155991571
1-[9-(2,4-dimethylpyrimidine-5-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991544
1-[9-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991557
1-[9-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 155991535
2-amino-1-[6-benzyl-2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-4-methylpentan-1-one
CID 133065864
1-[2-[2-(3-methylbutanoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133067744
1-[6-benzyl-9-(2,6-difluorobenzoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074555
1-[2-acetyl-6-(2-methylpropyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 133072868
1-[6-(2-methylpropyl)-2-(2-phenylacetyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 133071097
1-[2-[2-(3-methylbutanoyl)-6-pyridin-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]-2-oxoethyl]pyrimidin-2-one
CID 110063914
1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
CID 110074575
1-[10-(cyclohexanecarbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 133066044

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (CID 155991527) is 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)Cn2cncn2)Cc2ccccc21.
What is the InChIKey of 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?
The InChIKey is NWHKQZKGDIGWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-20(2)14-24(32)31-11-7-10-28(15-21(3)4)12-13-29(16-22-8-5-6-9-23(22)31)25(33)17-30-19-26-18-27-30/h5-6,8-9,18-21H,7,10-17H2,1-4H3.
What are the key properties of 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?
3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one has a molecular weight of 454.62 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[6-(2-methylpropyl)-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is sourced from PubChem (CID 155991527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).