3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H26N4O3 — CID 167718599

IUPAC3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1c2ccccc2CCN1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H26N4O3/c25-12-21-18-4-2-1-3-16(18)9-10-27(21)13-15-5-6-19-17(11-15)14-28(24(19)31)20-7-8-22(29)26-23(20)30/h1-6,11,20-21H,7-10,12-14,25H2,(H,26,29,30)
InChIKeyOIUNMTCVXZPQID-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.51
Rot. Bonds4

About 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718599) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718599
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1c2ccccc2CCN1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H26N4O3/c25-12-21-18-4-2-1-3-16(18)9-10-27(21)13-15-5-6-19-17(11-15)14-28(24(19)31)20-7-8-22(29)26-23(20)30/h1-6,11,20-21H,7-10,12-14,25H2,(H,26,29,30)
InChIKeyOIUNMTCVXZPQID-UHFFFAOYSA-N
XLogP1.51
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(4-amino-2-azabicyclo[2.1.1]hexan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731464
3-[6-[(4-amino-3,4-dihydro-2H-quinolin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732794
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[6-[[(1R,4R,5R)-5-(aminomethyl)-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719060
3-[6-[[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740408
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[(2-methylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728510
3-[6-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731246
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[[4-(3-aminopropanoyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737566
3-[6-[[1-(aminomethyl)-2-oxa-6-azabicyclo[3.2.1]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739059

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718599) is 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC1c2ccccc2CCN1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OIUNMTCVXZPQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-12-21-18-4-2-1-3-16(18)9-10-27(21)13-15-5-6-19-17(11-15)14-28(24(19)31)20-7-8-22(29)26-23(20)30/h1-6,11,20-21H,7-10,12-14,25H2,(H,26,29,30).
What are the key properties of 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).