2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile

C22H23N5O4 — CID 138694800

IUPAC2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CCO[C@@H](CC#N)C3)cc21
InChIInChI=1S/C22H23N5O4/c1-25-19-13-15(3-2-10-26-11-12-31-16(14-26)8-9-23)4-5-17(19)27(22(25)30)18-6-7-20(28)24-21(18)29/h4-5,13,16,18H,6-8,10-12,14H2,1H3,(H,24,28,29)/t16-,18?/m0/s1
InChIKeyBYMBOXUXEUKJKL-ATNAJCNCSA-N
MW421.46 g/mol
LogP0.28
Rot. Bonds3

About 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile

2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile (PubChem CID 138694800) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile
PubChem CID138694800
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CCO[C@@H](CC#N)C3)cc21
InChIInChI=1S/C22H23N5O4/c1-25-19-13-15(3-2-10-26-11-12-31-16(14-26)8-9-23)4-5-17(19)27(22(25)30)18-6-7-20(28)24-21(18)29/h4-5,13,16,18H,6-8,10-12,14H2,1H3,(H,24,28,29)/t16-,18?/m0/s1
InChIKeyBYMBOXUXEUKJKL-ATNAJCNCSA-N
XLogP0.28
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
tert-butyl N-[[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]methyl]carbamate
CID 138694481
3-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138727632
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
[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
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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728
3-(5-ethyl-3-methyl-2-oxobenzimidazol-1-yl)piperidine-2,6-dione
CID 138727888
3-[3-methyl-5-[1-(methylaminomethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168900516

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile (CID 138694800) is 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CCO[C@@H](CC#N)C3)cc21.
What is the InChIKey of 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile?
The InChIKey is BYMBOXUXEUKJKL-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-25-19-13-15(3-2-10-26-11-12-31-16(14-26)8-9-23)4-5-17(19)27(22(25)30)18-6-7-20(28)24-21(18)29/h4-5,13,16,18H,6-8,10-12,14H2,1H3,(H,24,28,29)/t16-,18?/m0/s1.
What are the key properties of 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile?
2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile has a molecular weight of 421.46 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]morpholin-2-yl]acetonitrile is sourced from PubChem (CID 138694800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).