7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid

C20H26N4O5 — CID 155177682

IUPAC7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCCCCCC(=O)O)cc21
InChIInChI=1S/C20H26N4O5/c1-23-16-12-13(21-11-5-3-2-4-6-18(26)27)7-8-14(16)24(20(23)29)15-9-10-17(25)22-19(15)28/h7-8,12,15,21H,2-6,9-11H2,1H3,(H,26,27)(H,22,25,28)
InChIKeyGZVOJMSMHJRPDN-UHFFFAOYSA-N
MW402.45 g/mol
LogP1.76
Rot. Bonds9

About 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid

7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid (PubChem CID 155177682) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid
PubChem CID155177682
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCCCCCC(=O)O)cc21
InChIInChI=1S/C20H26N4O5/c1-23-16-12-13(21-11-5-3-2-4-6-18(26)27)7-8-14(16)24(20(23)29)15-9-10-17(25)22-19(15)28/h7-8,12,15,21H,2-6,9-11H2,1H3,(H,26,27)(H,22,25,28)
InChIKeyGZVOJMSMHJRPDN-UHFFFAOYSA-N
XLogP1.76
TPSA122.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

10-[3-(2,6-dioxopiperidin-3-yl)-2-oxobenzimidazol-1-yl]decanoic acid
CID 167386252
3-[3-methyl-2-oxo-5-[2-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethoxy]ethylamino]benzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 175814718
tert-butyl N-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]carbamate
CID 156508005
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
7-[[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]amino]heptanoic acid
CID 171637107
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid
CID 155189625
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
3-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 174173255
2-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidin-1-yl]acetic acid
CID 156508272
butyl N-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptyl]carbamate
CID 174216125

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid?
The IUPAC name of 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid (CID 155177682) is 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid.
What is the SMILES notation for 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid?
The canonical SMILES for 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(NCCCCCCC(=O)O)cc21.
What is the InChIKey of 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid?
The InChIKey is GZVOJMSMHJRPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-23-16-12-13(21-11-5-3-2-4-6-18(26)27)7-8-14(16)24(20(23)29)15-9-10-17(25)22-19(15)28/h7-8,12,15,21H,2-6,9-11H2,1H3,(H,26,27)(H,22,25,28).
What are the key properties of 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid?
7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid has a molecular weight of 402.45 g/mol, XLogP of 1.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid is sourced from PubChem (CID 155177682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).