6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C28H25ClN4O3 — CID 121468024

About 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121468024) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 121468024
• Molecular Formula: C28H25ClN4O3
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.16
• IUPAC Name: 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: O=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NCc4ccc(Cl)nc4)cc2C3)[nH]1
• InChI: InChI=1S/C28H25ClN4O3/c29-26-7-4-18(17-31-26)16-30-21-5-6-25-20(13-21)12-19-2-1-3-23(28(19)36-25)24-14-22(15-27(34)32-24)33-8-10-35-11-9-33/h1-7,13-15,17,30H,8-12,16H2,(H,32,34)
• InChIKey: OVLCOUDZGZEZLT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The IUPAC name of 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121468024) is 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

What is the SMILES notation for 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The canonical SMILES for 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is O=c1cc(N2CCOCC2)cc(-c2cccc3c2Oc2ccc(NCc4ccc(Cl)nc4)cc2C3)[nH]1.

What is the InChIKey of 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The InChIKey is OVLCOUDZGZEZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c29-26-7-4-18(17-31-26)16-30-21-5-6-25-20(13-21)12-19-2-1-3-23(28(19)36-25)24-14-22(15-27(34)32-24)33-8-10-35-11-9-33/h1-7,13-15,17,30H,8-12,16H2,(H,32,34).

What are the key properties of 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 500.99 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121468024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).