3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H32N8O4 — CID 164610848

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 164610848) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 164610848
• Molecular Formula: C28H32N8O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.25
• IUPAC Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6nc[nH]c56)CC4)C3=O)c(=O)oc2c1
• InChI: InChI=1S/C28H32N8O4/c1-4-34(5-2)18-6-7-19-17(3)20(25(37)40-21(19)14-18)8-11-36-26(38)28(33-27(36)39)9-12-35(13-10-28)24-22-23(30-15-29-22)31-16-32-24/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,33,39)(H,29,30,31,32)
• InChIKey: PWKJUUIXKYSHRH-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 140.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 164610848) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5ncnc6nc[nH]c56)CC4)C3=O)c(=O)oc2c1.

What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is PWKJUUIXKYSHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-4-34(5-2)18-6-7-19-17(3)20(25(37)40-21(19)14-18)8-11-36-26(38)28(33-27(36)39)9-12-35(13-10-28)24-22-23(30-15-29-22)31-16-32-24/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,33,39)(H,29,30,31,32).

What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 544.62 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(7H-purin-6-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 164610848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).