1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid

C28H28N4O3 — CID 66546083

IUPAC1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3cc(C(=O)O)nn3C)n2)c1
InChIInChI=1S/C28H28N4O3/c1-18-7-10-27(35-17-19-8-9-21-16-31(2)12-11-20(21)14-19)22(13-18)23-5-4-6-24(29-23)26-15-25(28(33)34)30-32(26)3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,33,34)
InChIKeyVYJUQANJBUNGCC-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.72
Rot. Bonds6

About 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid

1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 66546083) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID66546083
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3cc(C(=O)O)nn3C)n2)c1
InChIInChI=1S/C28H28N4O3/c1-18-7-10-27(35-17-19-8-9-21-16-31(2)12-11-20(21)14-19)22(13-18)23-5-4-6-24(29-23)26-15-25(28(33)34)30-32(26)3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,33,34)
InChIKeyVYJUQANJBUNGCC-UHFFFAOYSA-N
XLogP4.72
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 66546083) is 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3cc(C(=O)O)nn3C)n2)c1.
What is the InChIKey of 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is VYJUQANJBUNGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-18-7-10-27(35-17-19-8-9-21-16-31(2)12-11-20(21)14-19)22(13-18)23-5-4-6-24(29-23)26-15-25(28(33)34)30-32(26)3/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,33,34).
What are the key properties of 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 468.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66546083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).