4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H35N5O9 — CID 174832071

IUPAC4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=C1C=CC(=C)C2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27N5O2.C6H8O7/c1-16-6-7-17(2)19-18(16)20(28)27(21(19)29)11-4-3-10-25-12-14-26(15-13-25)22-23-8-5-9-24-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,18-19H,1-4,10-15H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCKFLCGYZISELLF-UHFFFAOYSA-N
MW585.61 g/mol
LogP0.41
Rot. Bonds11

About 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid

4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 174832071) has the molecular formula C28H35N5O9 and a molecular weight of 585.61 g/mol. Its IUPAC name is 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID174832071
Molecular FormulaC28H35N5O9
Molecular Weight585.61 g/mol
Exact Mass585.24
IUPAC Name4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESC=C1C=CC(=C)C2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H27N5O2.C6H8O7/c1-16-6-7-17(2)19-18(16)20(28)27(21(19)29)11-4-3-10-25-12-14-26(15-13-25)22-23-8-5-9-24-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,18-19H,1-4,10-15H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyCKFLCGYZISELLF-UHFFFAOYSA-N
XLogP0.41
TPSA201.77 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.61
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 174832071) is 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is C=C1C=CC(=C)C2C(=O)N(CCCCN3CCN(c4ncccn4)CC3)C(=O)C12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is CKFLCGYZISELLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.C6H8O7/c1-16-6-7-17(2)19-18(16)20(28)27(21(19)29)11-4-3-10-25-12-14-26(15-13-25)22-23-8-5-9-24-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9,18-19H,1-4,10-15H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid?
4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 585.61 g/mol, XLogP of 0.41, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethylidene-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,7a-dihydroisoindole-1,3-dione;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174832071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).