3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C27H27N5O4 — CID 156860411

IUPAC3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(C(=O)c4ccc(N)cc4)CC3)cc21
InChIInChI=1S/C27H27N5O4/c1-30-23-16-18(4-9-21(23)32(27(30)36)22-10-11-24(33)29-25(22)34)3-2-17-12-14-31(15-13-17)26(35)19-5-7-20(28)8-6-19/h4-9,16-17,22H,10-15,28H2,1H3,(H,29,33,34)
InChIKeyCMISPZFMLWSZOJ-UHFFFAOYSA-N
MW485.54 g/mol
LogP1.80
Rot. Bonds2

About 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 156860411) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID156860411
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(C(=O)c4ccc(N)cc4)CC3)cc21
InChIInChI=1S/C27H27N5O4/c1-30-23-16-18(4-9-21(23)32(27(30)36)22-10-11-24(33)29-25(22)34)3-2-17-12-14-31(15-13-17)26(35)19-5-7-20(28)8-6-19/h4-9,16-17,22H,10-15,28H2,1H3,(H,29,33,34)
InChIKeyCMISPZFMLWSZOJ-UHFFFAOYSA-N
XLogP1.80
TPSA119.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylpentan-2-yl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]phenyl]carbamate
CID 168860245
3-[5-[2-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166753157
tert-butyl N-[4-[4-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]ethynyl]piperidine-1-carbonyl]cyclohexyl]carbamate
CID 166747800
[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-[3-methyl-2-oxo-5-(6-oxohept-1-ynyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 174173255
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
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-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-[3-methyl-5-[1-[2-[4-(2-naphthalen-1-ylethynyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175858158
3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138695283
3-(3-methyl-2-oxo-5-propan-2-ylbenzimidazol-1-yl)piperidine-2,6-dione
CID 138727887

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 156860411) is 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CC3CCN(C(=O)c4ccc(N)cc4)CC3)cc21.
What is the InChIKey of 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is CMISPZFMLWSZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-30-23-16-18(4-9-21(23)32(27(30)36)22-10-11-24(33)29-25(22)34)3-2-17-12-14-31(15-13-17)26(35)19-5-7-20(28)8-6-19/h4-9,16-17,22H,10-15,28H2,1H3,(H,29,33,34).
What are the key properties of 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 485.54 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[1-(4-aminobenzoyl)piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 156860411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).