1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C27H40N6O4 — CID 176963113

About 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 176963113) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 176963113
• Molecular Formula: C27H40N6O4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.31
• IUPAC Name: 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: C1CC(CN2CCNCC2)C1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(O)CC3)cc21
• InChI: InChI=1S/C18H22N4O4.C9H18N2/c1-20-15-10-11(21-8-6-12(23)7-9-21)2-3-13(15)22(18(20)26)14-4-5-16(24)19-17(14)25;1-2-9(3-1)8-11-6-4-10-5-7-11/h2-3,10,12,14,23H,4-9H2,1H3,(H,19,24,25);9-10H,1-8H2
• InChIKey: GZMQHKITFBQVCS-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 111.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 176963113) is 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C1CC(CN2CCNCC2)C1.Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CCC(O)CC3)cc21.

What is the InChIKey of 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is GZMQHKITFBQVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4.C9H18N2/c1-20-15-10-11(21-8-6-12(23)7-9-21)2-3-13(15)22(18(20)26)14-4-5-16(24)19-17(14)25;1-2-9(3-1)8-11-6-4-10-5-7-11/h2-3,10,12,14,23H,4-9H2,1H3,(H,19,24,25);9-10H,1-8H2.

What are the key properties of 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 512.66 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 176963113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).