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

C34H38N4O4 — CID 66547529

IUPAC1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1
InChIInChI=1S/C34H38N4O4/c1-21-8-11-31(28(18-21)29-6-5-7-30(35-29)33-23(3)32(34(39)40)36-37(33)4)42-20-25-10-9-24-19-38(15-12-27(24)22(25)2)26-13-16-41-17-14-26/h5-11,18,26H,12-17,19-20H2,1-4H3,(H,39,40)
InChIKeyBKXWIZLYGFUCTM-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.89
Rot. Bonds7

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

1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (PubChem CID 66547529) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is 1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
PubChem CID66547529
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1
InChIInChI=1S/C34H38N4O4/c1-21-8-11-31(28(18-21)29-6-5-7-30(35-29)33-23(3)32(34(39)40)36-37(33)4)42-20-25-10-9-24-19-38(15-12-27(24)22(25)2)26-13-16-41-17-14-26/h5-11,18,26H,12-17,19-20H2,1-4H3,(H,39,40)
InChIKeyBKXWIZLYGFUCTM-UHFFFAOYSA-N
XLogP5.89
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid (CID 66547529) is 1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is Cc1ccc(OCc2ccc3c(c2C)CCN(C2CCOCC2)C3)c(-c2cccc(-c3c(C)c(C(=O)O)nn3C)n2)c1.
What is the InChIKey of 1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
The InChIKey is BKXWIZLYGFUCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-21-8-11-31(28(18-21)29-6-5-7-30(35-29)33-23(3)32(34(39)40)36-37(33)4)42-20-25-10-9-24-19-38(15-12-27(24)22(25)2)26-13-16-41-17-14-26/h5-11,18,26H,12-17,19-20H2,1-4H3,(H,39,40).
What are the key properties of 1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid?
1,4-dimethyl-5-[6-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid has a molecular weight of 566.70 g/mol, XLogP of 5.89, 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-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66547529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).