[(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

C28H38N4O — CID 110063202

IUPAC[(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
SMILESCN1CCC(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)CC1
InChIInChI=1S/C28H38N4O/c1-30-17-14-23(15-18-30)28(33)31-20-24-9-5-6-10-27(24)29-16-13-25-11-12-26(21-31)32(25)19-22-7-3-2-4-8-22/h2-10,23,25-26,29H,11-21H2,1H3/t25-,26+/m0/s1
InChIKeyFFGYOBSLKOQBSZ-IZZNHLLZSA-N
MW446.64 g/mol
LogP4.21
Rot. Bonds3

About [(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

[(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 (PubChem CID 110063202) has the molecular formula C28H38N4O and a molecular weight of 446.64 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110063202
Molecular FormulaC28H38N4O
Molecular Weight446.64 g/mol
Exact Mass446.30
IUPAC Name[(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
SMILESCN1CCC(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)CC1
InChIInChI=1S/C28H38N4O/c1-30-17-14-23(15-18-30)28(33)31-20-24-9-5-6-10-27(24)29-16-13-25-11-12-26(21-31)32(25)19-22-7-3-2-4-8-22/h2-10,23,25-26,29H,11-21H2,1H3/t25-,26+/m0/s1
InChIKeyFFGYOBSLKOQBSZ-IZZNHLLZSA-N
XLogP4.21
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(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 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-(4-methylphenyl)ethanone
CID 110066122
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
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-[(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
1-(9-benzyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 22057902
1-[3-(oxane-4-carbonyl)-17-(pyridin-3-ylmethyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
CID 155993451
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
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
[(1R,14S)-17-methyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-[2-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 110075328
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
(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)-cyclobutylmethanone
CID 67001639
1-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-chloroethanone
CID 59813959

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1CCC(C(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)CC1.
What is the InChIKey of [(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?
The InChIKey is FFGYOBSLKOQBSZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H38N4O/c1-30-17-14-23(15-18-30)28(33)31-20-24-9-5-6-10-27(24)29-16-13-25-11-12-26(21-31)32(25)19-22-7-3-2-4-8-22/h2-10,23,25-26,29H,11-21H2,1H3/t25-,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 446.64 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110063202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).