2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde

C29H37N3O6S — CID 89187383

About 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde

2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde (PubChem CID 89187383) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde
• PubChem CID: 89187383
• Molecular Formula: C29H37N3O6S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.24
• IUPAC Name: 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde
• SMILES: COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(S(=O)(=O)c2cc(CC=O)ccc2C)CC3)cc1
• InChI: InChI=1S/C29H37N3O6S/c1-21(2)20-31-27(34)29(32(28(31)35)15-11-23-7-9-25(38-4)10-8-23)13-16-30(17-14-29)39(36,37)26-19-24(12-18-33)6-5-22(26)3/h5-10,18-19,21H,11-17,20H2,1-4H3
• InChIKey: CZADSKXFMZMWFN-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 104.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde?

The IUPAC name of 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde (CID 89187383) is 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde.

What is the SMILES notation for 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde?

The canonical SMILES for 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde is COc1ccc(CCN2C(=O)N(CC(C)C)C(=O)C23CCN(S(=O)(=O)c2cc(CC=O)ccc2C)CC3)cc1.

What is the InChIKey of 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde?

The InChIKey is CZADSKXFMZMWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-21(2)20-31-27(34)29(32(28(31)35)15-11-23-7-9-25(38-4)10-8-23)13-16-30(17-14-29)39(36,37)26-19-24(12-18-33)6-5-22(26)3/h5-10,18-19,21H,11-17,20H2,1-4H3.

What are the key properties of 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde?

2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde has a molecular weight of 555.70 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]sulfonyl]-4-methylphenyl]acetaldehyde is sourced from PubChem (CID 89187383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).