5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal

C19H19N3O5 — CID 156860952

IUPAC5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal
SMILESCOc1ccc2c(c1C#CCCC=O)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C19H19N3O5/c1-21-17-12(6-4-3-5-11-23)15(27-2)9-7-13(17)22(19(21)26)14-8-10-16(24)20-18(14)25/h7,9,11,14H,3,5,8,10H2,1-2H3,(H,20,24,25)
InChIKeyLSWXROMBCCTTJW-UHFFFAOYSA-N
MW369.38 g/mol
LogP0.66
Rot. Bonds4

About 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal

5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal (PubChem CID 156860952) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal.

Molecular Properties

Compound Name5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal
PubChem CID156860952
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal
SMILESCOc1ccc2c(c1C#CCCC=O)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C19H19N3O5/c1-21-17-12(6-4-3-5-11-23)15(27-2)9-7-13(17)22(19(21)26)14-8-10-16(24)20-18(14)25/h7,9,11,14H,3,5,8,10H2,1-2H3,(H,20,24,25)
InChIKeyLSWXROMBCCTTJW-UHFFFAOYSA-N
XLogP0.66
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxyprop-1-ynyl]-5-methoxy-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170082733
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
2-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]acetaldehyde
CID 166948213
3-(7-methoxy-3-methyl-2-oxo-4-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 164567760
3-[5-methoxy-3-methyl-4-[4-(methylamino)piperidin-1-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 164567656
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 174173255
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
3-(4-ethyl-3,5-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 176933360
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251
3-(3,4-dimethyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione;ethane
CID 163400444

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal?
The IUPAC name of 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal (CID 156860952) is 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal.
What is the SMILES notation for 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal?
The canonical SMILES for 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal is COc1ccc2c(c1C#CCCC=O)n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal?
The InChIKey is LSWXROMBCCTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-21-17-12(6-4-3-5-11-23)15(27-2)9-7-13(17)22(19(21)26)14-8-10-16(24)20-18(14)25/h7,9,11,14H,3,5,8,10H2,1-2H3,(H,20,24,25).
What are the key properties of 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal?
5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal has a molecular weight of 369.38 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dioxopiperidin-3-yl)-5-methoxy-3-methyl-2-oxobenzimidazol-4-yl]pent-4-ynal is sourced from PubChem (CID 156860952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).