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

C30H35N3O3 — CID 110063205

IUPAC1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C30H35N3O3/c1-35-28-13-7-8-14-29(28)36-22-30(34)32-20-24-11-5-6-12-27(24)31-18-17-25-15-16-26(21-32)33(25)19-23-9-3-2-4-10-23/h2-14,25-26,31H,15-22H2,1H3/t25-,26+/m0/s1
InChIKeyWJVQZADDXPIECY-IZZNHLLZSA-N
MW485.63 g/mol
LogP4.95
Rot. Bonds6

About 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

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 (PubChem CID 110063205) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 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-(2-methoxyphenoxy)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-(2-methoxyphenoxy)ethanone
PubChem CID110063205
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C30H35N3O3/c1-35-28-13-7-8-14-29(28)36-22-30(34)32-20-24-11-5-6-12-27(24)31-18-17-25-15-16-26(21-32)33(25)19-23-9-3-2-4-10-23/h2-14,25-26,31H,15-22H2,1H3/t25-,26+/m0/s1
InChIKeyWJVQZADDXPIECY-IZZNHLLZSA-N
XLogP4.95
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
[(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-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
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
1-[3-[2-(2-methoxyphenoxy)acetyl]-18-(3-methylbutyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-11-yl]propan-1-one
CID 155993306
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
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
methyl 1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylate
CID 108731344
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

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-(2-methoxyphenoxy)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-(2-methoxyphenoxy)ethanone (CID 110063205) is 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.
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-(2-methoxyphenoxy)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-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1.
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-(2-methoxyphenoxy)ethanone?
The InChIKey is WJVQZADDXPIECY-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-35-28-13-7-8-14-29(28)36-22-30(34)32-20-24-11-5-6-12-27(24)31-18-17-25-15-16-26(21-32)33(25)19-23-9-3-2-4-10-23/h2-14,25-26,31H,15-22H2,1H3/t25-,26+/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-(2-methoxyphenoxy)ethanone?
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 has a molecular weight of 485.63 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 110063205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).