3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid

C28H33N3O2 — CID 141269633

IUPAC3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid
SMILESCc1cc(-c2cc(-c3cnc(C4CC4)c4c3CCC(C)(C)C4)[nH]n2)cc(C)c1CCC(=O)O
InChIInChI=1S/C28H33N3O2/c1-16-11-19(12-17(2)20(16)7-8-26(32)33)24-13-25(31-30-24)23-15-29-27(18-5-6-18)22-14-28(3,4)10-9-21(22)23/h11-13,15,18H,5-10,14H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyFLXNGVUUZAXZIC-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.17
Rot. Bonds6

About 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid

3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid (PubChem CID 141269633) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid
PubChem CID141269633
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Name3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid
SMILESCc1cc(-c2cc(-c3cnc(C4CC4)c4c3CCC(C)(C)C4)[nH]n2)cc(C)c1CCC(=O)O
InChIInChI=1S/C28H33N3O2/c1-16-11-19(12-17(2)20(16)7-8-26(32)33)24-13-25(31-30-24)23-15-29-27(18-5-6-18)22-14-28(3,4)10-9-21(22)23/h11-13,15,18H,5-10,14H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyFLXNGVUUZAXZIC-UHFFFAOYSA-N
XLogP6.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid (CID 141269633) is 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid is Cc1cc(-c2cc(-c3cnc(C4CC4)c4c3CCC(C)(C)C4)[nH]n2)cc(C)c1CCC(=O)O.
What is the InChIKey of 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid?
The InChIKey is FLXNGVUUZAXZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-16-11-19(12-17(2)20(16)7-8-26(32)33)24-13-25(31-30-24)23-15-29-27(18-5-6-18)22-14-28(3,4)10-9-21(22)23/h11-13,15,18H,5-10,14H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid?
3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid has a molecular weight of 443.59 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(1-cyclopropyl-7,7-dimethyl-6,8-dihydro-5H-isoquinolin-4-yl)-1H-pyrazol-3-yl]-2,6-dimethylphenyl]propanoic acid is sourced from PubChem (CID 141269633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).