4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride

C25H30ClN3O3 — CID 69000667

IUPAC4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1
InChIInChI=1S/C25H29N3O3.ClH/c26-24(29)17-5-7-21(8-6-17)31-22-9-10-23-18(15-22)11-14-28(25(23)30)20-12-13-27(16-20)19-3-1-2-4-19;/h5-10,15,19-20H,1-4,11-14,16H2,(H2,26,29);1H/t20-;/m1./s1
InChIKeyFSZLBJGEXZFQAD-VEIFNGETSA-N
MW455.99 g/mol
LogP4.01
Rot. Bonds5

About 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride

4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride (PubChem CID 69000667) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride
PubChem CID69000667
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride
SMILESCl.NC(=O)c1ccc(Oc2ccc3c(c2)CCN([C@@H]2CCN(C4CCCC4)C2)C3=O)cc1
InChIInChI=1S/C25H29N3O3.ClH/c26-24(29)17-5-7-21(8-6-17)31-22-9-10-23-18(15-22)11-14-28(25(23)30)20-12-13-27(16-20)19-3-1-2-4-19;/h5-10,15,19-20H,1-4,11-14,16H2,(H2,26,29);1H/t20-;/m1./s1
InChIKeyFSZLBJGEXZFQAD-VEIFNGETSA-N
XLogP4.01
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride?
The IUPAC name of 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride (CID 69000667) is 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride.
What is the SMILES notation for 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride?
The canonical SMILES for 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride is Cl.NC(=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]benzamide;hydrochloride?
The InChIKey is FSZLBJGEXZFQAD-VEIFNGETSA-N. The full InChI is InChI=1S/C25H29N3O3.ClH/c26-24(29)17-5-7-21(8-6-17)31-22-9-10-23-18(15-22)11-14-28(25(23)30)20-12-13-27(16-20)19-3-1-2-4-19;/h5-10,15,19-20H,1-4,11-14,16H2,(H2,26,29);1H/t20-;/m1./s1.
What are the key properties of 4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride?
4-[[2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]benzamide;hydrochloride has a molecular weight of 455.99 g/mol, XLogP of 4.01, 5 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]benzamide;hydrochloride is sourced from PubChem (CID 69000667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).