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

C26H31N3O3 — CID 25221423

IUPAC4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@H]2CCN(C4CCCC4)C2)C3=O)cc1
InChIInChI=1S/C26H31N3O3/c1-27-25(30)18-6-8-22(9-7-18)32-23-10-11-24-19(16-23)12-15-29(26(24)31)21-13-14-28(17-21)20-4-2-3-5-20/h6-11,16,20-21H,2-5,12-15,17H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeyBDWNZLKSHVFQNI-NRFANRHFSA-N
MW433.55 g/mol
LogP3.85
Rot. Bonds5

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

4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide (PubChem CID 25221423) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide
PubChem CID25221423
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@H]2CCN(C4CCCC4)C2)C3=O)cc1
InChIInChI=1S/C26H31N3O3/c1-27-25(30)18-6-8-22(9-7-18)32-23-10-11-24-19(16-23)12-15-29(26(24)31)21-13-14-28(17-21)20-4-2-3-5-20/h6-11,16,20-21H,2-5,12-15,17H2,1H3,(H,27,30)/t21-/m0/s1
InChIKeyBDWNZLKSHVFQNI-NRFANRHFSA-N
XLogP3.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide with MolForge

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Related Compounds

2-((3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-1,2-dihydroisoquinolin-6-yl)oxy)acetamide
CID 10271081
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-phenoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11306502
4-[[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzonitrile
CID 25218020
4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]-N-methylbenzamide
CID 68504537
4-(1-propan-2-ylpiperidin-4-yl)oxy-N-(1-propan-2-ylpyrrolidin-3-yl)benzamide
CID 127036359
4-(1-cyclopentylpiperidin-4-yl)oxy-N-(1-propan-2-ylpyrrolidin-3-yl)benzamide
CID 127036360
N-[1-(2-methylpropyl)pyrrolidin-3-yl]-4-(1-propan-2-ylpiperidin-4-yl)oxybenzamide
CID 127036362
6-(1-Propan-2-ylpiperidin-4-yl)oxy-2-(1-propan-2-ylpyrrolidin-3-yl)-3,4-dihydroisoquinolin-1-one
CID 127036598
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methoxybenzamide
CID 2576233
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-ethoxybenzamide
CID 4144089
4-Ethoxy-N-isochroman-1-ylmethyl-benzamide
CID 2881073
3-((dimethylamino)methyl)-6-methoxy-2-methyl-4-phenylisoquinolin-1(2H)-one
CID 9840150

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide?
The IUPAC name of 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide (CID 25221423) is 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide is CNC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@H]2CCN(C4CCCC4)C2)C3=O)cc1.
What is the InChIKey of 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide?
The InChIKey is BDWNZLKSHVFQNI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-27-25(30)18-6-8-22(9-7-18)32-23-10-11-24-19(16-23)12-15-29(26(24)31)21-13-14-28(17-21)20-4-2-3-5-20/h6-11,16,20-21H,2-5,12-15,17H2,1H3,(H,27,30)/t21-/m0/s1.
What are the key properties of 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide?
4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide has a molecular weight of 433.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide is sourced from PubChem (CID 25221423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).