2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one

C22H25N3O2 — CID 25178486

IUPAC2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
SMILESCc1ccc(N)cc1-n1ccc2ccc(OCCN3CCCC3)cc2c1=O
InChIInChI=1S/C22H25N3O2/c1-16-4-6-18(23)14-21(16)25-11-8-17-5-7-19(15-20(17)22(25)26)27-13-12-24-9-2-3-10-24/h4-8,11,14-15H,2-3,9-10,12-13,23H2,1H3
InChIKeySVWBWTFQPYVAQK-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.36
Rot. Bonds5

About 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one

2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one (PubChem CID 25178486) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
PubChem CID25178486
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
SMILESCc1ccc(N)cc1-n1ccc2ccc(OCCN3CCCC3)cc2c1=O
InChIInChI=1S/C22H25N3O2/c1-16-4-6-18(23)14-21(16)25-11-8-17-5-7-19(15-20(17)22(25)26)27-13-12-24-9-2-3-10-24/h4-8,11,14-15H,2-3,9-10,12-13,23H2,1H3
InChIKeySVWBWTFQPYVAQK-UHFFFAOYSA-N
XLogP3.36
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one with MolForge

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

Launch Full Analysis

Related Compounds

N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11568610
N-[4-methyl-3-[1-oxo-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-2-yl]phenyl]-2-thiophen-2-ylpyridine-4-carboxamide
CID 24780381
N-cyclopropyl-3-[7-[3-(3-fluoropiperidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11525820
1-[2-(3,4-dimethylphenoxy)ethyl]azepane
CID 82086608
N-cyclopropyl-3-[7-[3-[(3S)-3-fluoropyrrolidin-1-yl]propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11705334
4-[(3,4-dimethylphenoxy)methyl]-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-one
CID 58964911
N-cyclopropyl-3-[7-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11496692
4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid
CID 68603163
3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 18327476
3-methyl-2-[2-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]quinazolin-4-one
CID 11625039
N-ethyl-3-[7-[2-[ethyl(methyl)amino]ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11509732
CID 161043845
CID 161043845

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one?
The IUPAC name of 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one (CID 25178486) is 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one?
The canonical SMILES for 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one is Cc1ccc(N)cc1-n1ccc2ccc(OCCN3CCCC3)cc2c1=O.
What is the InChIKey of 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one?
The InChIKey is SVWBWTFQPYVAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-4-6-18(23)14-21(16)25-11-8-17-5-7-19(15-20(17)22(25)26)27-13-12-24-9-2-3-10-24/h4-8,11,14-15H,2-3,9-10,12-13,23H2,1H3.
What are the key properties of 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one?
2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one is sourced from PubChem (CID 25178486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).