2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione

C31H26N4O4 — CID 78127902

About 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione

2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 78127902) has the molecular formula C31H26N4O4 and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 78127902
• Molecular Formula: C31H26N4O4
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.20
• IUPAC Name: 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1CCc2cc(C=CC(=O)N3CC=C(c4cccc(CN5C(=O)c6ccccc6C5=O)c4)CC3)cnc2N1
• InChI: InChI=1S/C31H26N4O4/c36-27-10-9-24-16-20(18-32-29(24)33-27)8-11-28(37)34-14-12-22(13-15-34)23-5-3-4-21(17-23)19-35-30(38)25-6-1-2-7-26(25)31(35)39/h1-8,11-12,16-18H,9-10,13-15,19H2,(H,32,33,36)
• InChIKey: OZHOCXVNZIRNEY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione (CID 78127902) is 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione is O=C1CCc2cc(C=CC(=O)N3CC=C(c4cccc(CN5C(=O)c6ccccc6C5=O)c4)CC3)cnc2N1.

What is the InChIKey of 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is OZHOCXVNZIRNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4/c36-27-10-9-24-16-20(18-32-29(24)33-27)8-11-28(37)34-14-12-22(13-15-34)23-5-3-4-21(17-23)19-35-30(38)25-6-1-2-7-26(25)31(35)39/h1-8,11-12,16-18H,9-10,13-15,19H2,(H,32,33,36).

What are the key properties of 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione?

2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 518.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 78127902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).