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

C25H35N5O3 — CID 170320387

IUPAC1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCN1C(=O)CCC(n2c(=O)n(C)c3c(C4CCN(CC5CCNCC5)CC4)cccc32)C1=O
InChIInChI=1S/C25H35N5O3/c1-27-22(31)7-6-21(24(27)32)30-20-5-3-4-19(23(20)28(2)25(30)33)18-10-14-29(15-11-18)16-17-8-12-26-13-9-17/h3-5,17-18,21,26H,6-16H2,1-2H3
InChIKeyXJAIPHGCFCWODF-UHFFFAOYSA-N
MW453.59 g/mol
LogP1.84
Rot. Bonds4

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

1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170320387) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
PubChem CID170320387
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCN1C(=O)CCC(n2c(=O)n(C)c3c(C4CCN(CC5CCNCC5)CC4)cccc32)C1=O
InChIInChI=1S/C25H35N5O3/c1-27-22(31)7-6-21(24(27)32)30-20-5-3-4-19(23(20)28(2)25(30)33)18-10-14-29(15-11-18)16-17-8-12-26-13-9-17/h3-5,17-18,21,26H,6-16H2,1-2H3
InChIKeyXJAIPHGCFCWODF-UHFFFAOYSA-N
XLogP1.84
TPSA79.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(3-methyl-2-oxo-4-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567416
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)-1-methylpiperidine-2,6-dione
CID 171554865
1-methyl-3-[3-methyl-2-oxo-4-(3-piperidin-4-yloxypropyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599446
N-methylmethanamine;2-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]pentanedial
CID 170572527
1-methyl-3-(3-methyl-2-oxo-4-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 171554814
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
3-methyl-1-piperazin-2-yl-4-piperidin-4-ylbenzimidazol-2-one
CID 175089571
3-[3-methyl-2-oxo-4-(piperidin-4-ylmethyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599691
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethyl)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 175814867
3-[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164568094
3-[3-methyl-2-oxo-4-[[4-(piperidin-4-ylmethoxy)piperidin-1-yl]methyl]benzimidazol-1-yl]piperidine-2,6-dione
CID 146599253
tert-butyl N-methyl-N-[1-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]piperidin-4-yl]carbamate
CID 155437928

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione (CID 170320387) is 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione is CN1C(=O)CCC(n2c(=O)n(C)c3c(C4CCN(CC5CCNCC5)CC4)cccc32)C1=O.
What is the InChIKey of 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is XJAIPHGCFCWODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-27-22(31)7-6-21(24(27)32)30-20-5-3-4-19(23(20)28(2)25(30)33)18-10-14-29(15-11-18)16-17-8-12-26-13-9-17/h3-5,17-18,21,26H,6-16H2,1-2H3.
What are the key properties of 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?
1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 453.59 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-methyl-2-oxo-4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170320387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).