5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H22N4O4 — CID 167728282

IUPAC5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ccc2c(c1)CN(Cc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)CC2
InChIInChI=1S/C23H22N4O4/c24-16-3-2-14-7-8-26(12-15(14)10-16)11-13-1-4-17-18(9-13)23(31)27(22(17)30)19-5-6-20(28)25-21(19)29/h1-4,9-10,19H,5-8,11-12,24H2,(H,25,28,29)
InChIKeyQSNPCOJUHSLADE-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.23
Rot. Bonds3

About 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167728282) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167728282
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ccc2c(c1)CN(Cc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)CC2
InChIInChI=1S/C23H22N4O4/c24-16-3-2-14-7-8-26(12-15(14)10-16)11-13-1-4-17-18(9-13)23(31)27(22(17)30)19-5-6-20(28)25-21(19)29/h1-4,9-10,19H,5-8,11-12,24H2,(H,25,28,29)
InChIKeyQSNPCOJUHSLADE-UHFFFAOYSA-N
XLogP1.23
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[(4-methylpiperazin-1-yl)methyl]isoindole-1,3-dione
CID 168872542
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
3-[7-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722792
2-(2,6-dioxopiperidin-3-yl)-5-[(3-piperazin-1-ylazetidin-1-yl)methyl]isoindole-1,3-dione
CID 167720853
5-[(4-amino-3-ethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716406
2-(2,6-dioxopiperidin-3-yl)-5-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167730242
5-[[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741570
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[4-(6-amino-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168872170
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carbaldehyde
CID 170978784
5-[[(4aR,8aS)-3-oxo-1,2,4,4a,5,7,8,8a-octahydropyrido[3,4-b]pyrazin-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736404

Frequently Asked Questions

What is the IUPAC name of 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167728282) is 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ccc2c(c1)CN(Cc1ccc3c(c1)C(=O)N(C1CCC(=O)NC1=O)C3=O)CC2.
What is the InChIKey of 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is QSNPCOJUHSLADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c24-16-3-2-14-7-8-26(12-15(14)10-16)11-13-1-4-17-18(9-13)23(31)27(22(17)30)19-5-6-20(28)25-21(19)29/h1-4,9-10,19H,5-8,11-12,24H2,(H,25,28,29).
What are the key properties of 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 418.45 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167728282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).