7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

C25H27ClN4O5 — CID 163092845

About 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (PubChem CID 163092845) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

• Compound Name: 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• PubChem CID: 163092845
• Molecular Formula: C25H27ClN4O5
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.17
• IUPAC Name: 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
• SMILES: COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NC3CCN(c4ncccn4)CC3)CC1C)C2=O
• InChI: InChI=1S/C25H27ClN4O5/c1-14-11-16(29-15-5-9-30(10-6-15)24-27-7-4-8-28-24)12-19(31)25(14)23(32)20-17(33-2)13-18(34-3)21(26)22(20)35-25/h4,7-8,12-15,29H,5-6,9-11H2,1-3H3
• InChIKey: DSXMKJXGISAIFE-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The IUPAC name of 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione (CID 163092845) is 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione.

What is the SMILES notation for 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The canonical SMILES for 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C(=O)C=C(NC3CCN(c4ncccn4)CC3)CC1C)C2=O.

What is the InChIKey of 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

The InChIKey is DSXMKJXGISAIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c1-14-11-16(29-15-5-9-30(10-6-15)24-27-7-4-8-28-24)12-19(31)25(14)23(32)20-17(33-2)13-18(34-3)21(26)22(20)35-25/h4,7-8,12-15,29H,5-6,9-11H2,1-3H3.

What are the key properties of 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione?

7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione has a molecular weight of 498.97 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4,6-dimethoxy-5'-methyl-3'-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163092845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).