3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C26H30N6O5 — CID 164624718

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 164624718) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• PubChem CID: 164624718
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
• SMILES: CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5cnc[nH]5)C4)C3=O)c(=O)oc2c1
• InChI: InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36)
• InChIKey: PPPMGHIAXOKKFC-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 131.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The IUPAC name of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 164624718) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

What is the SMILES notation for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The canonical SMILES for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5cnc[nH]5)C4)C3=O)c(=O)oc2c1.

What is the InChIKey of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

The InChIKey is PPPMGHIAXOKKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-4-30(5-2)17-6-7-18-16(3)19(23(34)37-21(18)12-17)8-10-32-24(35)26(29-25(32)36)9-11-31(14-26)22(33)20-13-27-15-28-20/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,27,28)(H,29,36).

What are the key properties of 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione?

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 506.56 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-7-(1H-imidazole-5-carbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 164624718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).