2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C34H39NO4 — CID 67578188

IUPAC2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3
InChIInChI=1S/C18H25NO.C16H14O3/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h6-7,12,15,17H,3-5,8-11H2,1-2H3;2-11H,1H3,(H,18,19)/t15?,17-,18-;/m1./s1
InChIKeyABIFMPKLFDFVOI-PPPSATIBSA-N
MW525.69 g/mol
LogP6.49
Rot. Bonds5

About 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 67578188) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID67578188
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3
InChIInChI=1S/C18H25NO.C16H14O3/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h6-7,12,15,17H,3-5,8-11H2,1-2H3;2-11H,1H3,(H,18,19)/t15?,17-,18-;/m1./s1
InChIKeyABIFMPKLFDFVOI-PPPSATIBSA-N
XLogP6.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70290067
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;hydrochloride
CID 67713836
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 135372844
(1R,9R,10R)-4-methoxy-17-phenyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 10065431
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
CID 23307209
(1R,9R,10R)-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15934564

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 67578188) is 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1.COc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(C)CC3.
What is the InChIKey of 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is ABIFMPKLFDFVOI-PPPSATIBSA-N. The full InChI is InChI=1S/C18H25NO.C16H14O3/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h6-7,12,15,17H,3-5,8-11H2,1-2H3;2-11H,1H3,(H,18,19)/t15?,17-,18-;/m1./s1.
What are the key properties of 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 525.69 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 67578188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).