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

C25H29N3O2 — CID 68999421

IUPAC4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCCC4)C2)C3=O)cc1
InChIInChI=1S/C25H29N3O2/c26-24(29)18-7-5-17(6-8-18)19-9-10-23-20(15-19)11-14-28(25(23)30)22-12-13-27(16-22)21-3-1-2-4-21/h5-10,15,21-22H,1-4,11-14,16H2,(H2,26,29)
InChIKeyPFTADOQICXLNLK-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.47
Rot. Bonds4

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

4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide (PubChem CID 68999421) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound Name4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
PubChem CID68999421
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCCC4)C2)C3=O)cc1
InChIInChI=1S/C25H29N3O2/c26-24(29)18-7-5-17(6-8-18)19-9-10-23-20(15-19)11-14-28(25(23)30)22-12-13-27(16-22)21-3-1-2-4-21/h5-10,15,21-22H,1-4,11-14,16H2,(H2,26,29)
InChIKeyPFTADOQICXLNLK-UHFFFAOYSA-N
XLogP3.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide?
The IUPAC name of 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide (CID 68999421) is 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide?
The canonical SMILES for 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide is NC(=O)c1ccc(-c2ccc3c(c2)CCN(C2CCN(C4CCCC4)C2)C3=O)cc1.
What is the InChIKey of 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide?
The InChIKey is PFTADOQICXLNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c26-24(29)18-7-5-17(6-8-18)19-9-10-23-20(15-19)11-14-28(25(23)30)22-12-13-27(16-22)21-3-1-2-4-21/h5-10,15,21-22H,1-4,11-14,16H2,(H2,26,29).
What are the key properties of 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide?
4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide has a molecular weight of 403.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 68999421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).