3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C22H27N5O4 — CID 138695283

IUPAC3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CCO[C@@H](CCN)C3)cc21
InChIInChI=1S/C22H27N5O4/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,6-12,14,23H2,1H3,(H,24,28,29)/t16-,18?/m0/s1
InChIKeyPOUBEQDEUBUCPS-ATNAJCNCSA-N
MW425.49 g/mol
LogP-0.28
Rot. Bonds4

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

3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 138695283) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID138695283
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CCO[C@@H](CCN)C3)cc21
InChIInChI=1S/C22H27N5O4/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,6-12,14,23H2,1H3,(H,24,28,29)/t16-,18?/m0/s1
InChIKeyPOUBEQDEUBUCPS-ATNAJCNCSA-N
XLogP-0.28
TPSA111.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
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
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
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-[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-[5-(3-ethoxyprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175086997
3-[5-[2-[1-[(4-aminocyclohexyl)methyl]piperidin-4-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 166753157
[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-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-(aminomethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;hydrochloride
CID 171934885
3-[3-methyl-5-[1-(methylaminomethyl)piperidin-4-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 168900516
tert-butyl 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]prop-2-ynyl]piperidine-1-carboxylate
CID 155437728

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCN3CCO[C@@H](CCN)C3)cc21.
What is the InChIKey of 3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is POUBEQDEUBUCPS-ATNAJCNCSA-N. The full InChI is InChI=1S/C22H27N5O4/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,6-12,14,23H2,1H3,(H,24,28,29)/t16-,18?/m0/s1.
What are the key properties of 3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 425.49 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 138695283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).