3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide

C26H27N3O5 — CID 59579755

IUPAC3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1cccc2c(=O)n(CCCN3CCCC3=O)ccc12
InChIInChI=1S/C26H27N3O5/c30-24(10-8-18-7-9-22-23(16-18)34-17-33-22)27-21-5-1-4-20-19(21)11-15-29(26(20)32)14-3-13-28-12-2-6-25(28)31/h1,4-5,7,9,11,15-16H,2-3,6,8,10,12-14,17H2,(H,27,30)
InChIKeyVUVXHPQYQJBYGF-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.31
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide (PubChem CID 59579755) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide
PubChem CID59579755
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1cccc2c(=O)n(CCCN3CCCC3=O)ccc12
InChIInChI=1S/C26H27N3O5/c30-24(10-8-18-7-9-22-23(16-18)34-17-33-22)27-21-5-1-4-20-19(21)11-15-29(26(20)32)14-3-13-28-12-2-6-25(28)31/h1,4-5,7,9,11,15-16H,2-3,6,8,10,12-14,17H2,(H,27,30)
InChIKeyVUVXHPQYQJBYGF-UHFFFAOYSA-N
XLogP3.31
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide (CID 59579755) is 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide is O=C(CCc1ccc2c(c1)OCO2)Nc1cccc2c(=O)n(CCCN3CCCC3=O)ccc12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide?
The InChIKey is VUVXHPQYQJBYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c30-24(10-8-18-7-9-22-23(16-18)34-17-33-22)27-21-5-1-4-20-19(21)11-15-29(26(20)32)14-3-13-28-12-2-6-25(28)31/h1,4-5,7,9,11,15-16H,2-3,6,8,10,12-14,17H2,(H,27,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide has a molecular weight of 461.52 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]propanamide is sourced from PubChem (CID 59579755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).