3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone

C28H40N4O5 — CID 59144729

About 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone

3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone (PubChem CID 59144729) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone.

Molecular Properties

• Compound Name: 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
• PubChem CID: 59144729
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
• SMILES: CCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OCC)CC3)C(=O)C(C1=O)C2(C)C
• InChI: InChI=1S/C28H40N4O5/c1-5-13-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,3)4)15-10-9-14-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-6-2/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3
• InChIKey: UBIWTXPWCBWXJY-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 90.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?

The IUPAC name of 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone (CID 59144729) is 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone.

What is the SMILES notation for 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?

The canonical SMILES for 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone is CCCN1C(=O)C2C(=O)N(CCCCN3CCN(c4ccccc4OCC)CC3)C(=O)C(C1=O)C2(C)C.

What is the InChIKey of 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?

The InChIKey is UBIWTXPWCBWXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-5-13-31-24(33)22-26(35)32(27(36)23(25(31)34)28(22,3)4)15-10-9-14-29-16-18-30(19-17-29)20-11-7-8-12-21(20)37-6-2/h7-8,11-12,22-23H,5-6,9-10,13-19H2,1-4H3.

What are the key properties of 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone?

3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone has a molecular weight of 512.65 g/mol, XLogP of 2.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-7-propyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone is sourced from PubChem (CID 59144729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).