2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C29H28FN3O4 — CID 71611552

IUPAC2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCn1nc(C)c3ccccc31)CC2
InChIInChI=1S/C29H28FN3O4/c1-18-20-5-3-4-6-26(20)33(31-18)14-12-28(34)32-13-11-22-24(17-32)21(8-9-25(22)30)23-15-19(16-29(35)36)7-10-27(23)37-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,35,36)
InChIKeyAZDMZZVQXREZPQ-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.76
Rot. Bonds7

About 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71611552) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71611552
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCn1nc(C)c3ccccc31)CC2
InChIInChI=1S/C29H28FN3O4/c1-18-20-5-3-4-6-26(20)33(31-18)14-12-28(34)32-13-11-22-24(17-32)21(8-9-25(22)30)23-15-19(16-29(35)36)7-10-27(23)37-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,35,36)
InChIKeyAZDMZZVQXREZPQ-UHFFFAOYSA-N
XLogP4.76
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189577
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189714
2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyindazol-1-yl]acetic acid
CID 71222507
3-[[4-[1-[5-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189569
3-[[4-[1-[6-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189570
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-5-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189572
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189573
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-7-(4-methylphenyl)indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 122189574
3-[[4-[1-[3-(4,5-Difluoro-2-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]indazol-1-yl]ethyl]benzoyl]amino]propanoic acid
CID 122189581
3-[[4-[1-[6-(4-Methoxyphenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189708
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-(4-methylphenyl)indazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189709
3-[[4-[1-[3-[2-Methoxy-5-(trifluoromethyl)phenyl]-6-phenylindazol-1-yl]pentyl]benzoyl]amino]propanoic acid
CID 122189711

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71611552) is 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)CCn1nc(C)c3ccccc31)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is AZDMZZVQXREZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-18-20-5-3-4-6-26(20)33(31-18)14-12-28(34)32-13-11-22-24(17-32)21(8-9-25(22)30)23-15-19(16-29(35)36)7-10-27(23)37-2/h3-10,15H,11-14,16-17H2,1-2H3,(H,35,36).
What are the key properties of 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 501.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71611552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).