3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione

C16H18N4O3 — CID 164920093

IUPAC3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
SMILESNc1c2c(cc3c1CN(C1CCC(=O)NC1=O)C3=O)CCNC2
InChIInChI=1S/C16H18N4O3/c17-14-10-6-18-4-3-8(10)5-9-11(14)7-20(16(9)23)12-1-2-13(21)19-15(12)22/h5,12,18H,1-4,6-7,17H2,(H,19,21,22)
InChIKeySNFCRNWLCZJAHK-UHFFFAOYSA-N
MW314.35 g/mol
LogP-0.32
Rot. Bonds1

About 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione

3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione (PubChem CID 164920093) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
PubChem CID164920093
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
SMILESNc1c2c(cc3c1CN(C1CCC(=O)NC1=O)C3=O)CCNC2
InChIInChI=1S/C16H18N4O3/c17-14-10-6-18-4-3-8(10)5-9-11(14)7-20(16(9)23)12-1-2-13(21)19-15(12)22/h5,12,18H,1-4,6-7,17H2,(H,19,21,22)
InChIKeySNFCRNWLCZJAHK-UHFFFAOYSA-N
XLogP-0.32
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione with MolForge

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Related Compounds

(3S)-3-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164919945
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920128
3-(5-fluoro-7-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167273533
7-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile
CID 167342181
(3S)-3-(7-bromo-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 178078015
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
3-[3-oxo-7-(1,2,3,6-tetrahydropyridin-5-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166416358
3-(7-amino-4,5-dideuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 46865765
2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-5-carbonitrile
CID 167342308
4-amino-2-(2,6-dioxopiperidin-3-yl)-6,7,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-1,3-dione
CID 171588129
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl] hypoiodite
CID 146411045

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione (CID 164920093) is 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione is Nc1c2c(cc3c1CN(C1CCC(=O)NC1=O)C3=O)CCNC2.
What is the InChIKey of 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione?
The InChIKey is SNFCRNWLCZJAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c17-14-10-6-18-4-3-8(10)5-9-11(14)7-20(16(9)23)12-1-2-13(21)19-15(12)22/h5,12,18H,1-4,6-7,17H2,(H,19,21,22).
What are the key properties of 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione?
3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione has a molecular weight of 314.35 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 164920093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).