3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C28H32N8O4 — CID 164615734

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 164615734) 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-([1,2,4]triazolo[1,5-a]pyrazin-8-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-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 164615734
• 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-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5nccn6ncnc56)CC4)C3=O)c(=O)oc2c1
• InChI: InChI=1S/C28H32N8O4/c1-4-33(5-2)19-6-7-20-18(3)21(25(37)40-22(20)16-19)8-12-35-26(38)28(32-27(35)39)9-13-34(14-10-28)23-24-30-17-31-36(24)15-11-29-23/h6-7,11,15-17H,4-5,8-10,12-14H2,1-3H3,(H,32,39)
• InChIKey: HKHWLKVMPPAMSB-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-([1,2,4]triazolo[1,5-a]pyrazin-8-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-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 164615734) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-([1,2,4]triazolo[1,5-a]pyrazin-8-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-([1,2,4]triazolo[1,5-a]pyrazin-8-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-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(c5nccn6ncnc56)CC4)C3=O)c(=O)oc2c1.

What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

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

What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 544.62 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 164615734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).