3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H20N4O3 — CID 166819471

IUPAC3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4ccc5ccncc5c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H20N4O3/c28-21-6-5-20(22(29)26-21)27-13-17-10-18(3-4-19(17)23(27)30)25-11-14-1-2-15-7-8-24-12-16(15)9-14/h1-4,7-10,12,20,25H,5-6,11,13H2,(H,26,28,29)
InChIKeyVCYLWQIKFZDQNX-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.61
Rot. Bonds4

About 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166819471) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID166819471
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCc4ccc5ccncc5c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H20N4O3/c28-21-6-5-20(22(29)26-21)27-13-17-10-18(3-4-19(17)23(27)30)25-11-14-1-2-15-7-8-24-12-16(15)9-14/h1-4,7-10,12,20,25H,5-6,11,13H2,(H,26,28,29)
InChIKeyVCYLWQIKFZDQNX-UHFFFAOYSA-N
XLogP2.61
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[(6-hydroxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819473
3-[6-[(6,7-dimethoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819432
3-[6-[[[6-(methylamino)-3-pyridinyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714439
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
CID 166069290
3-[3-oxo-6-[(1,2,3,4-tetrahydroquinolin-7-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723538
3-[6-(3,4-dihydro-2H-chromen-6-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167919213
3-[6-[[[2-(aminomethyl)pyrimidin-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735238
3-[5-[[(2-amino-2,3-dihydro-1H-inden-5-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735731
3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167974013
3-[6-[[3-(methylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735749
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132

Frequently Asked Questions

What is the IUPAC name of 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166819471) is 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCc4ccc5ccncc5c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VCYLWQIKFZDQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-21-6-5-20(22(29)26-21)27-13-17-10-18(3-4-19(17)23(27)30)25-11-14-1-2-15-7-8-24-12-16(15)9-14/h1-4,7-10,12,20,25H,5-6,11,13H2,(H,26,28,29).
What are the key properties of 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.44 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166819471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).