2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione

C26H29N3O3 — CID 90567247

IUPAC2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC(=O)N1CCN(C2CC2)CC1Cc1ccccc1
InChIInChI=1S/C26H29N3O3/c30-24(11-6-14-29-25(31)22-9-4-5-10-23(22)26(29)32)28-16-15-27(20-12-13-20)18-21(28)17-19-7-2-1-3-8-19/h1-5,7-10,20-21H,6,11-18H2
InChIKeyMFCLPCIDNAJXTR-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.98
Rot. Bonds7

About 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione

2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 90567247) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID90567247
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCC(=O)N1CCN(C2CC2)CC1Cc1ccccc1
InChIInChI=1S/C26H29N3O3/c30-24(11-6-14-29-25(31)22-9-4-5-10-23(22)26(29)32)28-16-15-27(20-12-13-20)18-21(28)17-19-7-2-1-3-8-19/h1-5,7-10,20-21H,6,11-18H2
InChIKeyMFCLPCIDNAJXTR-UHFFFAOYSA-N
XLogP2.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione (CID 90567247) is 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCC(=O)N1CCN(C2CC2)CC1Cc1ccccc1.
What is the InChIKey of 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is MFCLPCIDNAJXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c30-24(11-6-14-29-25(31)22-9-4-5-10-23(22)26(29)32)28-16-15-27(20-12-13-20)18-21(28)17-19-7-2-1-3-8-19/h1-5,7-10,20-21H,6,11-18H2.
What are the key properties of 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 431.54 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-benzyl-4-cyclopropylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 90567247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).