2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione

C33H36N4O4 — CID 98340427

About 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione

2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 98340427) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 98340427
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCCC[C@@H]5c5cccnc5)C4)c3C2=O)c1
• InChI: InChI=1S/C33H36N4O4/c1-41-26-11-4-8-23(20-26)15-19-37-32(39)27-12-5-14-29(30(27)33(37)40)35-17-7-10-25(22-35)31(38)36-18-3-2-13-28(36)24-9-6-16-34-21-24/h4-6,8-9,11-12,14,16,20-21,25,28H,2-3,7,10,13,15,17-19,22H2,1H3/t25-,28+/m0/s1
• InChIKey: ONAKLUDZSJHBFY-LBNVMWSVSA-N
• XLogP: 4.90
• TPSA: 83.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione (CID 98340427) is 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N5CCCC[C@@H]5c5cccnc5)C4)c3C2=O)c1.

What is the InChIKey of 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is ONAKLUDZSJHBFY-LBNVMWSVSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-41-26-11-4-8-23(20-26)15-19-37-32(39)27-12-5-14-29(30(27)33(37)40)35-17-7-10-25(22-35)31(38)36-18-3-2-13-28(36)24-9-6-16-34-21-24/h4-6,8-9,11-12,14,16,20-21,25,28H,2-3,7,10,13,15,17-19,22H2,1H3/t25-,28+/m0/s1.

What are the key properties of 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione?

2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 552.68 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-methoxyphenyl)ethyl]-4-[(3S)-3-[(2R)-2-pyridin-3-ylpiperidine-1-carbonyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 98340427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).