1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one

C28H37N3O2 — CID 110071794

IUPAC1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
SMILESCC(=O)N1Cc2ccccc2N(C(=O)C(C)C)CCC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C28H37N3O2/c1-21(2)28(33)30-17-16-25-13-9-14-26(31(25)18-23-10-5-4-6-11-23)20-29(22(3)32)19-24-12-7-8-15-27(24)30/h4-8,10-12,15,21,25-26H,9,13-14,16-20H2,1-3H3
InChIKeyARNRWGXZVSYHOY-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.85
Rot. Bonds3

About 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one

1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one (PubChem CID 110071794) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
PubChem CID110071794
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one
SMILESCC(=O)N1Cc2ccccc2N(C(=O)C(C)C)CCC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C28H37N3O2/c1-21(2)28(33)30-17-16-25-13-9-14-26(31(25)18-23-10-5-4-6-11-23)20-29(22(3)32)19-24-12-7-8-15-27(24)30/h4-8,10-12,15,21,25-26H,9,13-14,16-20H2,1-3H3
InChIKeyARNRWGXZVSYHOY-UHFFFAOYSA-N
XLogP4.85
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one with MolForge

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Related Compounds

1-[18-benzyl-3-[3-(oxolan-2-yl)propanoyl]-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methylpropan-1-one
CID 110071791
1-[3-acetyl-18-(pyridin-4-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 110071399
1-[3-acetyl-18-(cyclopropylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]ethanone
CID 110071654
1-[18-benzyl-3-(cyclohexanecarbonyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]-2-methoxyethanone
CID 110071939
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 22057902
2-methyl-1-(18-methyl-11-propanoyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl)propan-1-one
CID 110071825
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 133072959
1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065957
1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133072919
2-[2-[11-acetyl-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-oxoethoxy]acetic acid
CID 110071639
1-[(1S,14R)-3-(2-cyclopropylpyrimidine-5-carbonyl)-17-(pyridin-4-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 110065953
1-[(1S,14R)-11-acetyl-17-[(4-chlorophenyl)methyl]-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 110066333

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one (CID 110071794) is 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one is CC(=O)N1Cc2ccccc2N(C(=O)C(C)C)CCC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one?
The InChIKey is ARNRWGXZVSYHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-21(2)28(33)30-17-16-25-13-9-14-26(31(25)18-23-10-5-4-6-11-23)20-29(22(3)32)19-24-12-7-8-15-27(24)30/h4-8,10-12,15,21,25-26H,9,13-14,16-20H2,1-3H3.
What are the key properties of 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one?
1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one has a molecular weight of 447.62 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-18-benzyl-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl)-2-methylpropan-1-one is sourced from PubChem (CID 110071794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).