2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C25H27N3O3 — CID 18505213

IUPAC2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCN(CCOc1ccc2c(c1)C(C(=O)O)N(Cc1ccccc1)CC2)c1ccccn1
InChIInChI=1S/C25H27N3O3/c1-27(23-9-5-6-13-26-23)15-16-31-21-11-10-20-12-14-28(18-19-7-3-2-4-8-19)24(25(29)30)22(20)17-21/h2-11,13,17,24H,12,14-16,18H2,1H3,(H,29,30)
InChIKeyJUXWMAXLVLCNTC-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.78
Rot. Bonds8

About 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 18505213) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID18505213
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCN(CCOc1ccc2c(c1)C(C(=O)O)N(Cc1ccccc1)CC2)c1ccccn1
InChIInChI=1S/C25H27N3O3/c1-27(23-9-5-6-13-26-23)15-16-31-21-11-10-20-12-14-28(18-19-7-3-2-4-8-19)24(25(29)30)22(20)17-21/h2-11,13,17,24H,12,14-16,18H2,1H3,(H,29,30)
InChIKeyJUXWMAXLVLCNTC-UHFFFAOYSA-N
XLogP3.78
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-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 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 18505213) is 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CN(CCOc1ccc2c(c1)C(C(=O)O)N(Cc1ccccc1)CC2)c1ccccn1.
What is the InChIKey of 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is JUXWMAXLVLCNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-27(23-9-5-6-13-26-23)15-16-31-21-11-10-20-12-14-28(18-19-7-3-2-4-8-19)24(25(29)30)22(20)17-21/h2-11,13,17,24H,12,14-16,18H2,1H3,(H,29,30).
What are the key properties of 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 417.51 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-[2-[methyl(pyridin-2-yl)amino]ethoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 18505213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).