4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide

C27H33N3O3 — CID 57463575

IUPAC4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1
InChIInChI=1S/C27H33N3O3/c1-2-28-26(31)19-7-9-23(10-8-19)33-24-11-12-25-20(17-24)13-16-30(27(25)32)22-14-15-29(18-22)21-5-3-4-6-21/h7-12,17,21-22H,2-6,13-16,18H2,1H3,(H,28,31)/t22-/m1/s1
InChIKeySYVOGQKHNIPXFL-JOCHJYFZSA-N
MW447.58 g/mol
LogP4.24
Rot. Bonds6

About 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide

4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide (PubChem CID 57463575) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide
PubChem CID57463575
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1
InChIInChI=1S/C27H33N3O3/c1-2-28-26(31)19-7-9-23(10-8-19)33-24-11-12-25-20(17-24)13-16-30(27(25)32)22-14-15-29(18-22)21-5-3-4-6-21/h7-12,17,21-22H,2-6,13-16,18H2,1H3,(H,28,31)/t22-/m1/s1
InChIKeySYVOGQKHNIPXFL-JOCHJYFZSA-N
XLogP4.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide 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

4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide
CID 25221423
4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride
CID 69000667
4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 68999421
4-[2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 68731163
4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 57479844
methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate
CID 68732666
sodium;cyclopentanone;2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-6-hydroxy-3,4-dihydroisoquinolin-1-one;4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoic acid;hydroperoxyethane;6-hydroxy-2-[(3R)-pyrrolidin-3-yl]-3,4-dihydroisoquinolin-1-one;methyl 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzoate;methyl 4-fluorobenzoate;hydroxide
CID 161313089
N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25222219
4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 25222651
2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one
CID 25222326
2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 57463599
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide?
The IUPAC name of 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide (CID 57463575) is 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide.
What is the SMILES notation for 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide?
The canonical SMILES for 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide is CCNC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1.
What is the InChIKey of 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide?
The InChIKey is SYVOGQKHNIPXFL-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-2-28-26(31)19-7-9-23(10-8-19)33-24-11-12-25-20(17-24)13-16-30(27(25)32)22-14-15-29(18-22)21-5-3-4-6-21/h7-12,17,21-22H,2-6,13-16,18H2,1H3,(H,28,31)/t22-/m1/s1.
What are the key properties of 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide?
4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide has a molecular weight of 447.58 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-ethylbenzamide is sourced from PubChem (CID 57463575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).