4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C27H37N3O4 — CID 44565379

IUPAC4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIInChI=1S/C27H37N3O4/c1-18-16-27(2)17-20(31)22(18)23-24(27)26(33)30(25(23)32)11-7-6-10-28-12-14-29(15-13-28)19-8-4-5-9-21(19)34-3/h4-5,8-9,18,22-24H,6-7,10-17H2,1-3H3
InChIKeyHXUOJJQVISPVAD-UHFFFAOYSA-N
MW467.61 g/mol
LogP2.83
Rot. Bonds7

About 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565379) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565379
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCOc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIInChI=1S/C27H37N3O4/c1-18-16-27(2)17-20(31)22(18)23-24(27)26(33)30(25(23)32)11-7-6-10-28-12-14-29(15-13-28)19-8-4-5-9-21(19)34-3/h4-5,8-9,18,22-24H,6-7,10-17H2,1-3H3
InChIKeyHXUOJJQVISPVAD-UHFFFAOYSA-N
XLogP2.83
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565379) is 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is COc1ccccc1N1CCN(CCCCN2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1.
What is the InChIKey of 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is HXUOJJQVISPVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-18-16-27(2)17-20(31)22(18)23-24(27)26(33)30(25(23)32)11-7-6-10-28-12-14-29(15-13-28)19-8-4-5-9-21(19)34-3/h4-5,8-9,18,22-24H,6-7,10-17H2,1-3H3.
What are the key properties of 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 467.61 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,11-dimethyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).