2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid

C22H27N3O5 — CID 155189625

IUPAC2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid
SMILESCn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)O)CC3)cc21
InChIInChI=1S/C22H27N3O5/c1-24-18-11-15(10-13-2-4-14(5-3-13)12-20(27)28)6-7-16(18)25(22(24)30)17-8-9-19(26)23-21(17)29/h6-7,11,13-14,17H,2-5,8-10,12H2,1H3,(H,27,28)(H,23,26,29)/t13?,14?,17-/m0/s1
InChIKeyWTNLGPQWICQJBV-KVULBXGLSA-N
MW413.47 g/mol
LogP2.14
Rot. Bonds5

About 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid

2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid (PubChem CID 155189625) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid
PubChem CID155189625
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid
SMILESCn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)O)CC3)cc21
InChIInChI=1S/C22H27N3O5/c1-24-18-11-15(10-13-2-4-14(5-3-13)12-20(27)28)6-7-16(18)25(22(24)30)17-8-9-19(26)23-21(17)29/h6-7,11,13-14,17H,2-5,8-10,12H2,1H3,(H,27,28)(H,23,26,29)/t13?,14?,17-/m0/s1
InChIKeyWTNLGPQWICQJBV-KVULBXGLSA-N
XLogP2.14
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetate
CID 155170182
3-[5-[[4-(2,2-dihydroxyethyl)cyclohexyl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166754498
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]acetic acid
CID 155189429
3-[5-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-[3-methyl-2-oxo-5-(2-piperazin-1-ylethyl)benzimidazol-1-yl]piperidine-2,6-dione;2,2,2-trifluoroacetic acid
CID 175889280
3-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]propanoic acid
CID 166549761
3-[5-(5-aminopentyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 172915587
2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 166747796
3-[5-[3-(3-aminopropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694549
(3S)-3-(3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 166733310
7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]heptanoic acid
CID 155177682

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid (CID 155189625) is 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid is Cn1c(=O)n([C@H]2CCC(=O)NC2=O)c2ccc(CC3CCC(CC(=O)O)CC3)cc21.
What is the InChIKey of 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid?
The InChIKey is WTNLGPQWICQJBV-KVULBXGLSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-24-18-11-15(10-13-2-4-14(5-3-13)12-20(27)28)6-7-16(18)25(22(24)30)17-8-9-19(26)23-21(17)29/h6-7,11,13-14,17H,2-5,8-10,12H2,1H3,(H,27,28)(H,23,26,29)/t13?,14?,17-/m0/s1.
What are the key properties of 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid?
2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid has a molecular weight of 413.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 155189625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).