[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate

C23H33N5O4 — CID 13304622

IUPAC[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(CN1CCN(c2ncccn2)CC1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C23H33N5O4/c1-16(2)22(31)32-17(15-28-20(29)18-6-3-4-7-19(18)21(28)30)14-26-10-12-27(13-11-26)23-24-8-5-9-25-23/h5,8-9,16-19H,3-4,6-7,10-15H2,1-2H3/t17?,18-,19+
InChIKeyGLCRZSAYMPCSFU-YQQQUEKLSA-N
MW443.55 g/mol
LogP1.34
Rot. Bonds7

About [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate

[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate (PubChem CID 13304622) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
PubChem CID13304622
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(CN1CCN(c2ncccn2)CC1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C23H33N5O4/c1-16(2)22(31)32-17(15-28-20(29)18-6-3-4-7-19(18)21(28)30)14-26-10-12-27(13-11-26)23-24-8-5-9-25-23/h5,8-9,16-19H,3-4,6-7,10-15H2,1-2H3/t17?,18-,19+
InChIKeyGLCRZSAYMPCSFU-YQQQUEKLSA-N
XLogP1.34
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-yl] acetate
CID 13304595
bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
CID 6448275
(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7480071
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11925726
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
1-cyclohexyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 104752458
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
CID 13304562
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
[1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate
CID 22828264
(2R)-1-cyclohexyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-amine
CID 12052820
1-cyclopentyl-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 104744506
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
The IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate (CID 13304622) is [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
The canonical SMILES for [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC(CN1CCN(c2ncccn2)CC1)CN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
The InChIKey is GLCRZSAYMPCSFU-YQQQUEKLSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-16(2)22(31)32-17(15-28-20(29)18-6-3-4-7-19(18)21(28)30)14-26-10-12-27(13-11-26)23-24-8-5-9-25-23/h5,8-9,16-19H,3-4,6-7,10-15H2,1-2H3/t17?,18-,19+.
What are the key properties of [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
[1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate has a molecular weight of 443.55 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 13304622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).