2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

C26H31N3O2 — CID 174456514

About 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde

2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174456514) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
• PubChem CID: 174456514
• Molecular Formula: C26H31N3O2
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.24
• IUPAC Name: 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde
• SMILES: O=CC1c2ccccc2CN1CC1CCN(CC(=O)N2CCCc3ccccc32)CC1
• InChI: InChI=1S/C26H31N3O2/c30-19-25-23-9-3-1-7-22(23)17-28(25)16-20-11-14-27(15-12-20)18-26(31)29-13-5-8-21-6-2-4-10-24(21)29/h1-4,6-7,9-10,19-20,25H,5,8,11-18H2
• InChIKey: GLKZJOKAEHZJSQ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The IUPAC name of 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde (CID 174456514) is 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde.

What is the SMILES notation for 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The canonical SMILES for 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccccc2CN1CC1CCN(CC(=O)N2CCCc3ccccc32)CC1.

What is the InChIKey of 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

The InChIKey is GLKZJOKAEHZJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-19-25-23-9-3-1-7-22(23)17-28(25)16-20-11-14-27(15-12-20)18-26(31)29-13-5-8-21-6-2-4-10-24(21)29/h1-4,6-7,9-10,19-20,25H,5,8,11-18H2.

What are the key properties of 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde?

2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 417.55 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]methyl]-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174456514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).