3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C25H35N5O4 — CID 163788313

IUPAC3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC1CC(OCCN2CCN(Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C1
InChIInChI=1S/C25H35N5O4/c1-17-13-19(14-17)34-12-11-28-7-9-29(10-8-28)16-18-3-4-20-22(15-18)27(2)25(33)30(20)21-5-6-23(31)26-24(21)32/h3-4,15,17,19,21H,5-14,16H2,1-2H3,(H,26,31,32)
InChIKeyMUMFLBOAYAPDPY-UHFFFAOYSA-N
MW469.59 g/mol
LogP1.25
Rot. Bonds7

About 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 163788313) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID163788313
Molecular FormulaC25H35N5O4
Molecular Weight469.59 g/mol
Exact Mass469.27
IUPAC Name3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCC1CC(OCCN2CCN(Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C1
InChIInChI=1S/C25H35N5O4/c1-17-13-19(14-17)34-12-11-28-7-9-29(10-8-28)16-18-3-4-20-22(15-18)27(2)25(33)30(20)21-5-6-23(31)26-24(21)32/h3-4,15,17,19,21H,5-14,16H2,1-2H3,(H,26,31,32)
InChIKeyMUMFLBOAYAPDPY-UHFFFAOYSA-N
XLogP1.25
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 163788313) is 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CC1CC(OCCN2CCN(Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)CC2)C1.
What is the InChIKey of 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is MUMFLBOAYAPDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-17-13-19(14-17)34-12-11-28-7-9-29(10-8-28)16-18-3-4-20-22(15-18)27(2)25(33)30(20)21-5-6-23(31)26-24(21)32/h3-4,15,17,19,21H,5-14,16H2,1-2H3,(H,26,31,32).
What are the key properties of 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 469.59 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[[4-[2-(3-methylcyclobutyl)oxyethyl]piperazin-1-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 163788313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).