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

C34H38N4O5 — CID 146298863

IUPAC1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid
SMILESCCCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOC2)C3)n1
InChIInChI=1S/C34H38N4O5/c1-4-16-42-33-29(34(39)40)18-35-38(33)31-10-6-9-30(36-31)28-8-5-7-22(2)32(28)43-20-25-12-11-24-19-37(26-14-17-41-21-26)15-13-27(24)23(25)3/h5-12,18,26H,4,13-17,19-21H2,1-3H3,(H,39,40)
InChIKeyJZKXCPGNTQDAGI-UHFFFAOYSA-N
MW582.70 g/mol
LogP5.76
Rot. Bonds10

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

1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid (PubChem CID 146298863) has the molecular formula C34H38N4O5 and a molecular weight of 582.70 g/mol. Its IUPAC name is 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid
PubChem CID146298863
Molecular FormulaC34H38N4O5
Molecular Weight582.70 g/mol
Exact Mass582.28
IUPAC Name1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid
SMILESCCCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOC2)C3)n1
InChIInChI=1S/C34H38N4O5/c1-4-16-42-33-29(34(39)40)18-35-38(33)31-10-6-9-30(36-31)28-8-5-7-22(2)32(28)43-20-25-12-11-24-19-37(26-14-17-41-21-26)15-13-27(24)23(25)3/h5-12,18,26H,4,13-17,19-21H2,1-3H3,(H,39,40)
InChIKeyJZKXCPGNTQDAGI-UHFFFAOYSA-N
XLogP5.76
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid (CID 146298863) is 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid is CCCOc1c(C(=O)O)cnn1-c1cccc(-c2cccc(C)c2OCc2ccc3c(c2C)CCN(C2CCOC2)C3)n1.
What is the InChIKey of 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid?
The InChIKey is JZKXCPGNTQDAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O5/c1-4-16-42-33-29(34(39)40)18-35-38(33)31-10-6-9-30(36-31)28-8-5-7-22(2)32(28)43-20-25-12-11-24-19-37(26-14-17-41-21-26)15-13-27(24)23(25)3/h5-12,18,26H,4,13-17,19-21H2,1-3H3,(H,39,40).
What are the key properties of 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid?
1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-methyl-2-[[5-methyl-2-(oxolan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-propoxypyrazole-4-carboxylic acid is sourced from PubChem (CID 146298863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).