1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C35H35N3O4 — CID 59169885

About 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 59169885) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 59169885
• Molecular Formula: C35H35N3O4
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.26
• IUPAC Name: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc3ccc4cccc5ccc1c3c45)CC2
• InChI: InChI=1S/C35H35N3O4/c1-41-20-19-38-34(40)37(22-24-5-3-8-29(21-24)42-2)33(39)35(38)15-17-36(18-16-35)23-28-12-11-27-10-9-25-6-4-7-26-13-14-30(28)32(27)31(25)26/h3-14,21H,15-20,22-23H2,1-2H3
• InChIKey: RMAYVCWKCMUHMA-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 59169885) is 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CCN(Cc1ccc3ccc4cccc5ccc1c3c45)CC2.

What is the InChIKey of 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is RMAYVCWKCMUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-41-20-19-38-34(40)37(22-24-5-3-8-29(21-24)42-2)33(39)35(38)15-17-36(18-16-35)23-28-12-11-27-10-9-25-6-4-7-26-13-14-30(28)32(27)31(25)26/h3-14,21H,15-20,22-23H2,1-2H3.

What are the key properties of 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 561.68 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(pyren-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 59169885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).