3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione

C23H31N5O3 — CID 170320528

IUPAC3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C[C@H]4CCNC4)CC3)cc21
InChIInChI=1S/C23H31N5O3/c1-26-20-12-17(16-7-10-27(11-8-16)14-15-6-9-24-13-15)2-3-18(20)28(23(26)31)19-4-5-21(29)25-22(19)30/h2-3,12,15-16,19,24H,4-11,13-14H2,1H3,(H,25,29,30)/t15-,19?/m0/s1
InChIKeyLYANTWACTZOMSM-FUKCDUGKSA-N
MW425.53 g/mol
LogP1.11
Rot. Bonds4

About 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170320528) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
PubChem CID170320528
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C[C@H]4CCNC4)CC3)cc21
InChIInChI=1S/C23H31N5O3/c1-26-20-12-17(16-7-10-27(11-8-16)14-15-6-9-24-13-15)2-3-18(20)28(23(26)31)19-4-5-21(29)25-22(19)30/h2-3,12,15-16,19,24H,4-11,13-14H2,1H3,(H,25,29,30)/t15-,19?/m0/s1
InChIKeyLYANTWACTZOMSM-FUKCDUGKSA-N
XLogP1.11
TPSA88.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methyl-5-[1-(methylaminomethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168900516
3-[3-methyl-5-[1-[[4-[2-(methylamino)ethoxy]cyclohexyl]methyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166118276
3-[5-(4-hydroxycyclohexyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 155405525
4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carbaldehyde
CID 156798922
3-[2-oxo-6-[1-(piperidin-4-ylmethyl)piperidin-4-yl]-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 172592649
3-[3-methyl-2-oxo-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889645
tert-butyl 4-[2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 172592486
(3R)-3-(3-methyl-2-oxo-5-piperazin-1-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 170706486
1-(cyclobutylmethyl)piperazine;3-[5-(4-hydroxypiperidin-1-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176963113
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[5-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166471896
3-[5-[2-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166753157

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione (CID 170320528) is 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C3CCN(C[C@H]4CCNC4)CC3)cc21.
What is the InChIKey of 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is LYANTWACTZOMSM-FUKCDUGKSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-26-20-12-17(16-7-10-27(11-8-16)14-15-6-9-24-13-15)2-3-18(20)28(23(26)31)19-4-5-21(29)25-22(19)30/h2-3,12,15-16,19,24H,4-11,13-14H2,1H3,(H,25,29,30)/t15-,19?/m0/s1.
What are the key properties of 3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-2-oxo-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 425.53 g/mol, XLogP of 1.11, 4 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-5-[1-[[(3S)-pyrrolidin-3-yl]methyl]piperidin-4-yl]benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170320528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).