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

C33H36N4O4 — CID 66547177

IUPAC1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
InChIInChI=1S/C33H36N4O4/c1-21-6-4-7-27(28-8-5-9-29(34-28)31-22(2)30(33(38)39)35-36(31)3)32(21)41-20-23-10-11-25-19-37(15-12-24(25)18-23)26-13-16-40-17-14-26/h4-11,18,26H,12-17,19-20H2,1-3H3,(H,38,39)
InChIKeyCYGLCJGZGNWPMB-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.58
Rot. Bonds7

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

1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 66547177) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID66547177
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2
InChIInChI=1S/C33H36N4O4/c1-21-6-4-7-27(28-8-5-9-29(34-28)31-22(2)30(33(38)39)35-36(31)3)32(21)41-20-23-10-11-25-19-37(15-12-24(25)18-23)26-13-16-40-17-14-26/h4-11,18,26H,12-17,19-20H2,1-3H3,(H,38,39)
InChIKeyCYGLCJGZGNWPMB-UHFFFAOYSA-N
XLogP5.58
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 66547177) is 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is Cc1cccc(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1OCc1ccc2c(c1)CCN(C1CCOCC1)C2.
What is the InChIKey of 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is CYGLCJGZGNWPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-21-6-4-7-27(28-8-5-9-29(34-28)31-22(2)30(33(38)39)35-36(31)3)32(21)41-20-23-10-11-25-19-37(15-12-24(25)18-23)26-13-16-40-17-14-26/h4-11,18,26H,12-17,19-20H2,1-3H3,(H,38,39).
What are the key properties of 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 552.68 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-[6-[3-methyl-2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66547177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).