2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C28H26N3O3+ — CID 6967858

IUPAC2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESC[C@@H](C(=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H25N3O3/c1-18(31-27(33)23-12-6-7-13-24(23)28(31)34)26(32)30-16-14-29(15-17-30)25-21-10-4-2-8-19(21)20-9-3-5-11-22(20)25/h2-13,18,25H,14-17H2,1H3/p+1/t18-/m0/s1
InChIKeyXLJWDUQENLBQQP-SFHVURJKSA-O
MW452.53 g/mol
LogP2.17
Rot. Bonds3

About 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 6967858) has the molecular formula C28H26N3O3+ and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID6967858
Molecular FormulaC28H26N3O3+
Molecular Weight452.53 g/mol
Exact Mass452.20
IUPAC Name2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESC[C@@H](C(=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H25N3O3/c1-18(31-27(33)23-12-6-7-13-24(23)28(31)34)26(32)30-16-14-29(15-17-30)25-21-10-4-2-8-19(21)20-9-3-5-11-22(20)25/h2-13,18,25H,14-17H2,1H3/p+1/t18-/m0/s1
InChIKeyXLJWDUQENLBQQP-SFHVURJKSA-O
XLogP2.17
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
2-[(2R)-1-[13-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7073934
2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7470831
2-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 1240265
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 757446
2-[1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108535007
8-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494007
9H-fluoren-9-yl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926526
2-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55337844
2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 108533130
2-[1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108535005
3-chloro-N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 108564507

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 6967858) is 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is C[C@@H](C(=O)N1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is XLJWDUQENLBQQP-SFHVURJKSA-O. The full InChI is InChI=1S/C28H25N3O3/c1-18(31-27(33)23-12-6-7-13-24(23)28(31)34)26(32)30-16-14-29(15-17-30)25-21-10-4-2-8-19(21)20-9-3-5-11-22(20)25/h2-13,18,25H,14-17H2,1H3/p+1/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 452.53 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-(9H-fluoren-9-yl)piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 6967858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).