3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide

C25H26N2O5 — CID 67088202

IUPAC3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
SMILESCC(O)Cn1ccc2c(NC(=O)CC(Cc3ccccc3)C3=COCO3)cccc2c1=O
InChIInChI=1S/C25H26N2O5/c1-17(28)14-27-11-10-20-21(25(27)30)8-5-9-22(20)26-24(29)13-19(23-15-31-16-32-23)12-18-6-3-2-4-7-18/h2-11,15,17,19,28H,12-14,16H2,1H3,(H,26,29)
InChIKeyWNNOVQOBKPPGLH-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.42
Rot. Bonds8

About 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide

3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide (PubChem CID 67088202) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide.

Molecular Properties

Compound Name3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
PubChem CID67088202
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
SMILESCC(O)Cn1ccc2c(NC(=O)CC(Cc3ccccc3)C3=COCO3)cccc2c1=O
InChIInChI=1S/C25H26N2O5/c1-17(28)14-27-11-10-20-21(25(27)30)8-5-9-22(20)26-24(29)13-19(23-15-31-16-32-23)12-18-6-3-2-4-7-18/h2-11,15,17,19,28H,12-14,16H2,1H3,(H,26,29)
InChIKeyWNNOVQOBKPPGLH-UHFFFAOYSA-N
XLogP3.42
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide?
The IUPAC name of 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide (CID 67088202) is 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide.
What is the SMILES notation for 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide?
The canonical SMILES for 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide is CC(O)Cn1ccc2c(NC(=O)CC(Cc3ccccc3)C3=COCO3)cccc2c1=O.
What is the InChIKey of 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide?
The InChIKey is WNNOVQOBKPPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-17(28)14-27-11-10-20-21(25(27)30)8-5-9-22(20)26-24(29)13-19(23-15-31-16-32-23)12-18-6-3-2-4-7-18/h2-11,15,17,19,28H,12-14,16H2,1H3,(H,26,29).
What are the key properties of 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide?
3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide has a molecular weight of 434.49 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxol-4-yl)-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-4-phenylbutanamide is sourced from PubChem (CID 67088202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).