3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H26N4O3 — CID 167719835

About 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167719835) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167719835
• Molecular Formula: C24H26N4O3
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.20
• IUPAC Name: 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: NCc1ccc2c(c1)CCCN2Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C24H26N4O3/c25-12-15-6-7-20-16(11-15)4-2-10-27(20)13-17-3-1-5-18-19(17)14-28(24(18)31)21-8-9-22(29)26-23(21)30/h1,3,5-7,11,21H,2,4,8-10,12-14,25H2,(H,26,29,30)
• InChIKey: CQTWXRCIIHIJCC-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167719835) is 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCc1ccc2c(c1)CCCN2Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CQTWXRCIIHIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-12-15-6-7-20-16(11-15)4-2-10-27(20)13-17-3-1-5-18-19(17)14-28(24(18)31)21-8-9-22(29)26-23(21)30/h1,3,5-7,11,21H,2,4,8-10,12-14,25H2,(H,26,29,30).

What are the key properties of 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[6-(aminomethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167719835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).