5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid

C30H32N4O3 — CID 66547352

IUPAC5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1
InChIInChI=1S/C30H32N4O3/c1-18-9-12-27(37-17-22-11-10-21-16-33(4)14-13-23(21)19(22)2)24(15-18)25-7-6-8-26(31-25)29-20(3)28(30(35)36)32-34(29)5/h6-12,15H,13-14,16-17H2,1-5H3,(H,35,36)
InChIKeyBDLHLNZJJLLQBK-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.34
Rot. Bonds6

About 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid

5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid (PubChem CID 66547352) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid
PubChem CID66547352
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1
InChIInChI=1S/C30H32N4O3/c1-18-9-12-27(37-17-22-11-10-21-16-33(4)14-13-23(21)19(22)2)24(15-18)25-7-6-8-26(31-25)29-20(3)28(30(35)36)32-34(29)5/h6-12,15H,13-14,16-17H2,1-5H3,(H,35,36)
InChIKeyBDLHLNZJJLLQBK-UHFFFAOYSA-N
XLogP5.34
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid (CID 66547352) is 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid is Cc1ccc(OCc2ccc3c(c2C)CCN(C)C3)c(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1.
What is the InChIKey of 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid?
The InChIKey is BDLHLNZJJLLQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-18-9-12-27(37-17-22-11-10-21-16-33(4)14-13-23(21)19(22)2)24(15-18)25-7-6-8-26(31-25)29-20(3)28(30(35)36)32-34(29)5/h6-12,15H,13-14,16-17H2,1-5H3,(H,35,36).
What are the key properties of 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid?
5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid has a molecular weight of 496.61 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-[(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-5-methylphenyl]-2-pyridinyl]-1,4-dimethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66547352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).