3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid

C33H39NO3 — CID 126670013

IUPAC3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid
SMILESCOc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(C)c(CCC(=O)O)c3)c3c(c2)C2CCC3CC2)c1
InChIInChI=1S/C33H39NO3/c1-20-8-9-27(16-25(20)14-15-32(35)36)31-19-28(18-30-23-10-12-24(13-11-23)33(30)31)22(3)34-21(2)26-6-5-7-29(17-26)37-4/h5-9,16-19,21-24,34H,10-15H2,1-4H3,(H,35,36)/t21-,22?,23?,24?/m1/s1
InChIKeyPUMDZHZWNRXBAM-CIBMOVPQSA-N
MW497.68 g/mol
LogP7.85
Rot. Bonds9

About 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid

3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid (PubChem CID 126670013) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid
PubChem CID126670013
Molecular FormulaC33H39NO3
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Name3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid
SMILESCOc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(C)c(CCC(=O)O)c3)c3c(c2)C2CCC3CC2)c1
InChIInChI=1S/C33H39NO3/c1-20-8-9-27(16-25(20)14-15-32(35)36)31-19-28(18-30-23-10-12-24(13-11-23)33(30)31)22(3)34-21(2)26-6-5-7-29(17-26)37-4/h5-9,16-19,21-24,34H,10-15H2,1-4H3,(H,35,36)/t21-,22?,23?,24?/m1/s1
InChIKeyPUMDZHZWNRXBAM-CIBMOVPQSA-N
XLogP7.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid 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

3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
CID 144798669
ethane;(1R)-1-(3-methoxyphenyl)-N-[1-[6-[4-(trifluoromethyl)phenyl]-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethyl]ethanamine
CID 145267874
3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid
CID 123854166
2-cyclopropyl-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]acetic acid
CID 103258095
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81376233
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
4-[1-[1-(3-methoxyphenyl)ethylamino]ethyl]phenol
CID 60944294
(1R)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 81382610
(1R)-1-(3-methoxyphenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81376128
1-(3-methoxyphenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]ethanamine
CID 81374819

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid (CID 126670013) is 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid is COc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(C)c(CCC(=O)O)c3)c3c(c2)C2CCC3CC2)c1.
What is the InChIKey of 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid?
The InChIKey is PUMDZHZWNRXBAM-CIBMOVPQSA-N. The full InChI is InChI=1S/C33H39NO3/c1-20-8-9-27(16-25(20)14-15-32(35)36)31-19-28(18-30-23-10-12-24(13-11-23)33(30)31)22(3)34-21(2)26-6-5-7-29(17-26)37-4/h5-9,16-19,21-24,34H,10-15H2,1-4H3,(H,35,36)/t21-,22?,23?,24?/m1/s1.
What are the key properties of 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid?
3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid has a molecular weight of 497.68 g/mol, XLogP of 7.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[1-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethyl]-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 126670013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).