2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid

C32H33NO3 — CID 175232293

IUPAC2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESCOc1ccc(C2(c3cccc4c3CCN(Cc3ccccc3)C4)C=CC=C(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C32H33NO3/c1-23(31(34)35)25-11-7-18-32(20-25,27-13-15-28(36-2)16-14-27)30-12-6-10-26-22-33(19-17-29(26)30)21-24-8-4-3-5-9-24/h3-16,18,23H,17,19-22H2,1-2H3,(H,34,35)
InChIKeyXDHVUBNVISTVGO-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.15
Rot. Bonds7

About 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid

2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid (PubChem CID 175232293) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid
PubChem CID175232293
Molecular FormulaC32H33NO3
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Name2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid
SMILESCOc1ccc(C2(c3cccc4c3CCN(Cc3ccccc3)C4)C=CC=C(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C32H33NO3/c1-23(31(34)35)25-11-7-18-32(20-25,27-13-15-28(36-2)16-14-27)30-12-6-10-26-22-33(19-17-29(26)30)21-24-8-4-3-5-9-24/h3-16,18,23H,17,19-22H2,1-2H3,(H,34,35)
InChIKeyXDHVUBNVISTVGO-UHFFFAOYSA-N
XLogP6.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid with MolForge

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Related Compounds

ethyl 2-[5-[2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]-5-(4-nitrophenyl)cyclohexa-1,3-dien-1-yl]propanoate
CID 175232302
1-benzyl-8-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97372701
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331
N-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-3,4-dimethoxybenzamide
CID 3038738
lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
CID 173126199
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 24964516
(3R)-1-benzyl-3-(4-methoxyphenyl)piperidin-3-ol
CID 92976626
2-(1-benzyl-4-hydroxypiperidin-4-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 67119971
[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methanamine
CID 145042907
2-benzyl-5-(4-ethylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline
CID 154455310
1'-[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]
CID 15163149
N-[[4-[(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 145042994

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid?
The IUPAC name of 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid (CID 175232293) is 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid?
The canonical SMILES for 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid is COc1ccc(C2(c3cccc4c3CCN(Cc3ccccc3)C4)C=CC=C(C(C)C(=O)O)C2)cc1.
What is the InChIKey of 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid?
The InChIKey is XDHVUBNVISTVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3/c1-23(31(34)35)25-11-7-18-32(20-25,27-13-15-28(36-2)16-14-27)30-12-6-10-26-22-33(19-17-29(26)30)21-24-8-4-3-5-9-24/h3-16,18,23H,17,19-22H2,1-2H3,(H,34,35).
What are the key properties of 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid?
2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid has a molecular weight of 479.62 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-benzyl-3,4-dihydro-1H-isoquinolin-5-yl)-5-(4-methoxyphenyl)cyclohexa-1,3-dien-1-yl]propanoic acid is sourced from PubChem (CID 175232293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).