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

C29H28N2O3S — CID 66548764

IUPAC4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3sc(C(=O)O)cc3C)n2)c1
InChIInChI=1S/C29H28N2O3S/c1-18-7-10-26(34-17-20-8-9-22-16-31(3)12-11-21(22)15-20)23(13-18)24-5-4-6-25(30-24)28-19(2)14-27(35-28)29(32)33/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,32,33)
InChIKeyNZZRDGBJYUOLTG-UHFFFAOYSA-N
MW484.62 g/mol
LogP6.36
Rot. Bonds6

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

4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 66548764) has the molecular formula C29H28N2O3S and a molecular weight of 484.62 g/mol. Its IUPAC name is 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid
PubChem CID66548764
Molecular FormulaC29H28N2O3S
Molecular Weight484.62 g/mol
Exact Mass484.18
IUPAC Name4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESCc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3sc(C(=O)O)cc3C)n2)c1
InChIInChI=1S/C29H28N2O3S/c1-18-7-10-26(34-17-20-8-9-22-16-31(3)12-11-21(22)15-20)23(13-18)24-5-4-6-25(30-24)28-19(2)14-27(35-28)29(32)33/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,32,33)
InChIKeyNZZRDGBJYUOLTG-UHFFFAOYSA-N
XLogP6.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid (CID 66548764) is 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C)C3)c(-c2cccc(-c3sc(C(=O)O)cc3C)n2)c1.
What is the InChIKey of 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is NZZRDGBJYUOLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3S/c1-18-7-10-26(34-17-20-8-9-22-16-31(3)12-11-21(22)15-20)23(13-18)24-5-4-6-25(30-24)28-19(2)14-27(35-28)29(32)33/h4-10,13-15H,11-12,16-17H2,1-3H3,(H,32,33).
What are the key properties of 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid?
4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 484.62 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 66548764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).