3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H30N6O3 — CID 169206313

About 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169206313) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169206313
• Molecular Formula: C28H30N6O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• IUPAC Name: 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CN(C)c1ccnc2c(CN3CCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12
• InChI: InChI=1S/C28H30N6O3/c1-32(2)22-9-10-29-25-19(15-33-11-3-4-12-33)14-21(30-26(22)25)17-5-6-20-18(13-17)16-34(28(20)37)23-7-8-24(35)31-27(23)36/h5-6,9-10,13-14,23H,3-4,7-8,11-12,15-16H2,1-2H3,(H,31,35,36)
• InChIKey: PSVXVLXUPOQTTK-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169206313) is 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(C)c1ccnc2c(CN3CCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc12.

What is the InChIKey of 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PSVXVLXUPOQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-32(2)22-9-10-29-25-19(15-33-11-3-4-12-33)14-21(30-26(22)25)17-5-6-20-18(13-17)16-34(28(20)37)23-7-8-24(35)31-27(23)36/h5-6,9-10,13-14,23H,3-4,7-8,11-12,15-16H2,1-2H3,(H,31,35,36).

What are the key properties of 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 498.59 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[8-(dimethylamino)-4-(pyrrolidin-1-ylmethyl)-1,5-naphthyridin-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169206313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).