3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione

C20H21N3O4 — CID 174173255

IUPAC3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
SMILESCC(=O)CCCC#Cc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C20H21N3O4/c1-13(24)6-4-3-5-7-14-8-9-15-17(12-14)22(2)20(27)23(15)16-10-11-18(25)21-19(16)26/h8-9,12,16H,3-4,6,10-11H2,1-2H3,(H,21,25,26)
InChIKeyDHJWTXFCAVBHIH-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.43
Rot. Bonds4

About 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione

3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 174173255) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
PubChem CID174173255
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
SMILESCC(=O)CCCC#Cc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O
InChIInChI=1S/C20H21N3O4/c1-13(24)6-4-3-5-7-14-8-9-15-17(12-14)22(2)20(27)23(15)16-10-11-18(25)21-19(16)26/h8-9,12,16H,3-4,6,10-11H2,1-2H3,(H,21,25,26)
InChIKeyDHJWTXFCAVBHIH-UHFFFAOYSA-N
XLogP1.43
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]carbamic acid
CID 175982956
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
tert-butyl N-[4-[5-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]pent-4-ynylcarbamoyl]cyclohexyl]carbamate
CID 156860779
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728
tert-butyl 4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxobenzimidazol-5-yl]prop-2-ynoxy]piperidine-1-carboxylate
CID 146598368
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
3-tert-butyl-2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]-5-oxa-2,8-diazaspiro[3.5]nonane-8-carboxylic acid
CID 170159406
3-[5-[2-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166753157
3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156860411
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
2-[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile
CID 138694430

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione (CID 174173255) is 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione is CC(=O)CCCC#Cc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is DHJWTXFCAVBHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-13(24)6-4-3-5-7-14-8-9-15-17(12-14)22(2)20(27)23(15)16-10-11-18(25)21-19(16)26/h8-9,12,16H,3-4,6,10-11H2,1-2H3,(H,21,25,26).
What are the key properties of 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione?
3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 367.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 174173255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).