3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H32N6O5 — CID 155169556

About 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 155169556) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-imidazole-5-carbonyl)-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-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 155169556
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5cnc[nH]5)CC4)C3=O)c(=O)oc2c1
• InChI: InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)
• InChIKey: RSEDTPABRZYZKU-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 131.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	2.44
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]-8-(1H-imidazole-5-carbonyl)-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-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 155169556) is 3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-imidazole-5-carbonyl)-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-(1H-imidazole-5-carbonyl)-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-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN(CC)c1ccc2c(C)c(CCN3C(=O)NC4(CCN(C(=O)c5cnc[nH]5)CC4)C3=O)c(=O)oc2c1.

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

The InChIKey is RSEDTPABRZYZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37).

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

3-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-8-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 520.59 g/mol, XLogP of 2.44, 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]-8-(1H-imidazole-5-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 155169556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).