1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C22H24N6O3 — CID 172611416

About 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172611416) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172611416
• Molecular Formula: C22H24N6O3
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.19
• IUPAC Name: 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(N2Cc3cc(CN4CCN(c5cccnc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H24N6O3/c29-20-5-7-27(22(31)24-20)28-15-17-12-16(3-4-19(17)21(28)30)14-25-8-10-26(11-9-25)18-2-1-6-23-13-18/h1-4,6,12-13H,5,7-11,14-15H2,(H,24,29,31)
• InChIKey: BESGMWOZJULHMX-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 89.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172611416) is 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CCN(c5cccnc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The InChIKey is BESGMWOZJULHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c29-20-5-7-27(22(31)24-20)28-15-17-12-16(3-4-19(17)21(28)30)14-25-8-10-26(11-9-25)18-2-1-6-23-13-18/h1-4,6,12-13H,5,7-11,14-15H2,(H,24,29,31).

What are the key properties of 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 420.47 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-oxo-6-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172611416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).