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

C25H34N4O3 — CID 44565381

IUPAC1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIInChI=1S/C25H34N4O3/c1-17-15-25(2)16-18(30)20(17)21-22(25)24(32)29(23(21)31)10-6-5-9-27-11-13-28(14-12-27)19-7-3-4-8-26-19/h3-4,7-8,17,20-22H,5-6,9-16H2,1-2H3
InChIKeyHPMLNBIUWWBSTD-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.22
Rot. Bonds6

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

1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 44565381) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID44565381
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESCC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12
InChIInChI=1S/C25H34N4O3/c1-17-15-25(2)16-18(30)20(17)21-22(25)24(32)29(23(21)31)10-6-5-9-27-11-13-28(14-12-27)19-7-3-4-8-26-19/h3-4,7-8,17,20-22H,5-6,9-16H2,1-2H3
InChIKeyHPMLNBIUWWBSTD-UHFFFAOYSA-N
XLogP2.22
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.22
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 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 44565381) is 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is CC1CC2(C)CC(=O)C1C1C(=O)N(CCCCN3CCN(c4ccccn4)CC3)C(=O)C12.
What is the InChIKey of 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is HPMLNBIUWWBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-17-15-25(2)16-18(30)20(17)21-22(25)24(32)29(23(21)31)10-6-5-9-27-11-13-28(14-12-27)19-7-3-4-8-26-19/h3-4,7-8,17,20-22H,5-6,9-16H2,1-2H3.
What are the key properties of 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 438.57 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dimethyl-4-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 44565381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).