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

C23H21Cl2N5O3 — CID 172610954

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

1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172610954) has the molecular formula C23H21Cl2N5O3 and a molecular weight of 486.36 g/mol. Its IUPAC name is 1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172610954
• Molecular Formula: C23H21Cl2N5O3
• Molecular Weight: 486.36 g/mol
• Exact Mass: 485.10
• IUPAC Name: 1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(N2Cc3cc(CN4CC=C(c5ccnc(Cl)c5Cl)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H21Cl2N5O3/c24-20-17(3-7-26-21(20)25)15-4-8-28(9-5-15)12-14-1-2-18-16(11-14)13-30(22(18)32)29-10-6-19(31)27-23(29)33/h1-4,7,11H,5-6,8-10,12-13H2,(H,27,31,33)
• InChIKey: CAMKQOYHNTXNHH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.36
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172610954) is 1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CC=C(c5ccnc(Cl)c5Cl)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is CAMKQOYHNTXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3/c24-20-17(3-7-26-21(20)25)15-4-8-28(9-5-15)12-14-1-2-18-16(11-14)13-30(22(18)32)29-10-6-19(31)27-23(29)33/h1-4,7,11H,5-6,8-10,12-13H2,(H,27,31,33).

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

1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 486.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-(2,3-dichloro-4-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172610954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).