3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione

C25H35N5O3 — CID 138695616

IUPAC3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CC4CCNCC4)CC3)c21
InChIInChI=1S/C25H35N5O3/c1-28-23-19(16-29-13-9-18(10-14-29)15-17-7-11-26-12-8-17)3-2-4-20(23)30(25(28)33)21-5-6-22(31)27-24(21)32/h2-4,17-18,21,26H,5-16H2,1H3,(H,27,31,32)
InChIKeyDPKSFXCWTKCQJB-UHFFFAOYSA-N
MW453.59 g/mol
LogP1.92
Rot. Bonds5

About 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 138695616) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione
PubChem CID138695616
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CC4CCNCC4)CC3)c21
InChIInChI=1S/C25H35N5O3/c1-28-23-19(16-29-13-9-18(10-14-29)15-17-7-11-26-12-8-17)3-2-4-20(23)30(25(28)33)21-5-6-22(31)27-24(21)32/h2-4,17-18,21,26H,5-16H2,1H3,(H,27,31,32)
InChIKeyDPKSFXCWTKCQJB-UHFFFAOYSA-N
XLogP1.92
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione (CID 138695616) is 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC(CC4CCNCC4)CC3)c21.
What is the InChIKey of 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is DPKSFXCWTKCQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-28-23-19(16-29-13-9-18(10-14-29)15-17-7-11-26-12-8-17)3-2-4-20(23)30(25(28)33)21-5-6-22(31)27-24(21)32/h2-4,17-18,21,26H,5-16H2,1H3,(H,27,31,32).
What are the key properties of 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 453.59 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 138695616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).