3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid

C28H27N3O4 — CID 163363765

IUPAC3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3ccc4c(cnn4C)c3)C2)cc1
InChIInChI=1S/C28H27N3O4/c1-30-26-11-8-19(14-21(26)16-29-30)25(15-27(32)33)24-5-3-4-20-17-31(13-12-23(20)24)28(34)18-6-9-22(35-2)10-7-18/h3-11,14,16,25H,12-13,15,17H2,1-2H3,(H,32,33)
InChIKeyDKXNGUFVCZKFRH-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.39
Rot. Bonds6

About 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid

3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid (PubChem CID 163363765) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid
PubChem CID163363765
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid
SMILESCOc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3ccc4c(cnn4C)c3)C2)cc1
InChIInChI=1S/C28H27N3O4/c1-30-26-11-8-19(14-21(26)16-29-30)25(15-27(32)33)24-5-3-4-20-17-31(13-12-23(20)24)28(34)18-6-9-22(35-2)10-7-18/h3-11,14,16,25H,12-13,15,17H2,1-2H3,(H,32,33)
InChIKeyDKXNGUFVCZKFRH-UHFFFAOYSA-N
XLogP4.39
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid?
The IUPAC name of 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid (CID 163363765) is 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid?
The canonical SMILES for 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid is COc1ccc(C(=O)N2CCc3c(cccc3C(CC(=O)O)c3ccc4c(cnn4C)c3)C2)cc1.
What is the InChIKey of 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid?
The InChIKey is DKXNGUFVCZKFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-30-26-11-8-19(14-21(26)16-29-30)25(15-27(32)33)24-5-3-4-20-17-31(13-12-23(20)24)28(34)18-6-9-22(35-2)10-7-18/h3-11,14,16,25H,12-13,15,17H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid?
3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid has a molecular weight of 469.54 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(1-methylindazol-5-yl)propanoic acid is sourced from PubChem (CID 163363765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).