3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

C22H32N6O3 — CID 46632562

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H32N6O3/c29-19(7-12-28-20(30)17-5-1-2-6-18(17)21(28)31)23-10-4-11-26-13-15-27(16-14-26)22-24-8-3-9-25-22/h3,8-9,17-18H,1-2,4-7,10-16H2,(H,23,29)
InChIKeyNRKYOFVMXYWJIB-UHFFFAOYSA-N
MW428.54 g/mol
LogP0.67
Rot. Bonds8

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (PubChem CID 46632562) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
PubChem CID46632562
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H32N6O3/c29-19(7-12-28-20(30)17-5-1-2-6-18(17)21(28)31)23-10-4-11-26-13-15-27(16-14-26)22-24-8-3-9-25-22/h3,8-9,17-18H,1-2,4-7,10-16H2,(H,23,29)
InChIKeyNRKYOFVMXYWJIB-UHFFFAOYSA-N
XLogP0.67
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide (CID 46632562) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
The InChIKey is NRKYOFVMXYWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c29-19(7-12-28-20(30)17-5-1-2-6-18(17)21(28)31)23-10-4-11-26-13-15-27(16-14-26)22-24-8-3-9-25-22/h3,8-9,17-18H,1-2,4-7,10-16H2,(H,23,29).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide has a molecular weight of 428.54 g/mol, XLogP of 0.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide is sourced from PubChem (CID 46632562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).