3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C24H34N4O4 — CID 46510211

About 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 46510211) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 46510211
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: COc1ccc(CN2CCCN(C(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)cc1
• InChI: InChI=1S/C24H34N4O4/c1-18-8-10-24(11-9-18)22(30)28(23(31)25-24)17-21(29)27-13-3-12-26(14-15-27)16-19-4-6-20(32-2)7-5-19/h4-7,18H,3,8-17H2,1-2H3,(H,25,31)
• InChIKey: ZYNDIGIRCNJRJG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 46510211) is 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1ccc(CN2CCCN(C(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)CC2)cc1.

What is the InChIKey of 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is ZYNDIGIRCNJRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-18-8-10-24(11-9-18)22(30)28(23(31)25-24)17-21(29)27-13-3-12-26(14-15-27)16-19-4-6-20(32-2)7-5-19/h4-7,18H,3,8-17H2,1-2H3,(H,25,31).

What are the key properties of 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?

3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 442.56 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 46510211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).