3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C21H24N4O5 — CID 170211468

IUPAC3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESO=NCCCCCC(=O)N1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3
InChIInChI=1S/C21H24N4O5/c26-18-6-5-17(20(28)23-18)25-12-15-8-13-10-24(11-14(13)9-16(15)21(25)29)19(27)4-2-1-3-7-22-30/h8-9,17H,1-7,10-12H2,(H,23,26,28)
InChIKeyCYWUVGNJOYEQAP-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.62
Rot. Bonds7

About 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170211468) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
PubChem CID170211468
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
SMILESO=NCCCCCC(=O)N1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3
InChIInChI=1S/C21H24N4O5/c26-18-6-5-17(20(28)23-18)25-12-15-8-13-10-24(11-14(13)9-16(15)21(25)29)19(27)4-2-1-3-7-22-30/h8-9,17H,1-7,10-12H2,(H,23,26,28)
InChIKeyCYWUVGNJOYEQAP-UHFFFAOYSA-N
XLogP1.62
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164864624
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
(3S)-3-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164919945
2-(2,6-dioxopiperidin-3-yl)-1-oxo-3,5,6,7-tetrahydrocyclopenta[f]isoindole-6-carbaldehyde
CID 164920140
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]pentanoic acid
CID 166425957
3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170548206
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]amino]butanoic acid
CID 166425977
3-[6-[[4-(3-aminopropanoyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737566
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
CID 167462909
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
CID 171588190
3-[3-oxo-6-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176616040

Frequently Asked Questions

What is the IUPAC name of 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 170211468) is 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is O=NCCCCCC(=O)N1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3.
What is the InChIKey of 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CYWUVGNJOYEQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c26-18-6-5-17(20(28)23-18)25-12-15-8-13-10-24(11-14(13)9-16(15)21(25)29)19(27)4-2-1-3-7-22-30/h8-9,17H,1-7,10-12H2,(H,23,26,28).
What are the key properties of 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?
3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 412.45 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6-nitrosohexanoyl)-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170211468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).