5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione

C23H33N5O2 — CID 11729304

IUPAC5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCC1(C)C=C(CN2CCN(CCN3C(=O)c4ccc(N)cc4C3=O)CC2)C(C)(C)N1
InChIInChI=1S/C23H33N5O2/c1-22(2)14-16(23(3,4)25-22)15-27-9-7-26(8-10-27)11-12-28-20(29)18-6-5-17(24)13-19(18)21(28)30/h5-6,13-14,25H,7-12,15,24H2,1-4H3
InChIKeyJKKDIZZDYIPFIE-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.57
Rot. Bonds5

About 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione

5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 11729304) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID11729304
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCC1(C)C=C(CN2CCN(CCN3C(=O)c4ccc(N)cc4C3=O)CC2)C(C)(C)N1
InChIInChI=1S/C23H33N5O2/c1-22(2)14-16(23(3,4)25-22)15-27-9-7-26(8-10-27)11-12-28-20(29)18-6-5-17(24)13-19(18)21(28)30/h5-6,13-14,25H,7-12,15,24H2,1-4H3
InChIKeyJKKDIZZDYIPFIE-UHFFFAOYSA-N
XLogP1.57
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 11729304) is 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is CC1(C)C=C(CN2CCN(CCN3C(=O)c4ccc(N)cc4C3=O)CC2)C(C)(C)N1.
What is the InChIKey of 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is JKKDIZZDYIPFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-22(2)14-16(23(3,4)25-22)15-27-9-7-26(8-10-27)11-12-28-20(29)18-6-5-17(24)13-19(18)21(28)30/h5-6,13-14,25H,7-12,15,24H2,1-4H3.
What are the key properties of 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione?
5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 411.55 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[4-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11729304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).