1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone

C30H35N3O — CID 110066122

IUPAC1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C30H35N3O/c1-23-11-13-24(14-12-23)19-30(34)32-21-26-9-5-6-10-29(26)31-18-17-27-15-16-28(22-32)33(27)20-25-7-3-2-4-8-25/h2-14,27-28,31H,15-22H2,1H3/t27-,28+/m0/s1
InChIKeyWXTRCKQTKBTZKT-WUFINQPMSA-N
MW453.63 g/mol
LogP5.42
Rot. Bonds4

About 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone

1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone (PubChem CID 110066122) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone
PubChem CID110066122
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C30H35N3O/c1-23-11-13-24(14-12-23)19-30(34)32-21-26-9-5-6-10-29(26)31-18-17-27-15-16-28(22-32)33(27)20-25-7-3-2-4-8-25/h2-14,27-28,31H,15-22H2,1H3/t27-,28+/m0/s1
InChIKeyWXTRCKQTKBTZKT-WUFINQPMSA-N
XLogP5.42
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone with MolForge

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Related Compounds

1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methoxyphenoxy)ethanone
CID 110063205
[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-methylpiperidin-4-yl)methanone
CID 110063202
1-[(1R,14S)-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 110065716
2-(2-methylphenyl)-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069813
2-phenoxy-1-[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]ethanone
CID 110069815
N-methyl-4-[3-[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-3-oxopropyl]benzenesulfonamide
CID 110075355
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
1-[3-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-triene-3-carbonyl]azetidin-1-yl]ethanone
CID 133073864
1-[(1S,14R)-17-(3-methylbutyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 133073695
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
CID 59813959
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 22057902
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone (CID 110066122) is 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(CC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is WXTRCKQTKBTZKT-WUFINQPMSA-N. The full InChI is InChI=1S/C30H35N3O/c1-23-11-13-24(14-12-23)19-30(34)32-21-26-9-5-6-10-29(26)31-18-17-27-15-16-28(22-32)33(27)20-25-7-3-2-4-8-25/h2-14,27-28,31H,15-22H2,1H3/t27-,28+/m0/s1.
What are the key properties of 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone?
1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 453.63 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 110066122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).