3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C24H31N5O4 — CID 138727632

IUPAC3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCN(C)CC[C@@H]1CN(CC#Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1
InChIInChI=1S/C24H31N5O4/c1-26(2)13-11-18-16-28(14-15-33-18)12-5-7-17-6-4-8-19-22(17)27(3)24(32)29(19)20-9-10-21(30)25-23(20)31/h4,6,8,18,20H,9-16H2,1-3H3,(H,25,30,31)/t18-,20?/m1/s1
InChIKeyKRTXVHFBXPNEJX-QSVWIEALSA-N
MW453.54 g/mol
LogP0.32
Rot. Bonds5

About 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 138727632) has the molecular formula C24H31N5O4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID138727632
Molecular FormulaC24H31N5O4
Molecular Weight453.54 g/mol
Exact Mass453.24
IUPAC Name3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCN(C)CC[C@@H]1CN(CC#Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1
InChIInChI=1S/C24H31N5O4/c1-26(2)13-11-18-16-28(14-15-33-18)12-5-7-17-6-4-8-19-22(17)27(3)24(32)29(19)20-9-10-21(30)25-23(20)31/h4,6,8,18,20H,9-16H2,1-3H3,(H,25,30,31)/t18-,20?/m1/s1
InChIKeyKRTXVHFBXPNEJX-QSVWIEALSA-N
XLogP0.32
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 50.32
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

3-[3-methyl-4-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)prop-1-ynyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170085058
3-[4-(3-bromoprop-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 176695597
tert-butyl N-[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]-N-methylcarbamate
CID 138694305
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
(2R)-2-[2-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]ethynyl]morpholine-4-carboxylic acid
CID 146599624
3-[4-(10-hydroxydec-1-ynyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 171835960
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
2-[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]morpholin-2-yl]ethyl N-methylcarbamate
CID 138694836
3-[4-[3-[(2R)-2-[2-[[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]phenyl]methyl-methylamino]ethyl]morpholin-4-yl]propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 167386870
3-[3-methyl-2-oxo-4-(1-propylpiperidin-4-yl)benzimidazol-1-yl]piperidine-2,6-dione
CID 175084296
tert-butyl (3R)-3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynoxy]pyrrolidine-1-carboxylate
CID 138728350

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 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) is 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CN(C)CC[C@@H]1CN(CC#Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1.
What is the InChIKey of 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is KRTXVHFBXPNEJX-QSVWIEALSA-N. The full InChI is InChI=1S/C24H31N5O4/c1-26(2)13-11-18-16-28(14-15-33-18)12-5-7-17-6-4-8-19-22(17)27(3)24(32)29(19)20-9-10-21(30)25-23(20)31/h4,6,8,18,20H,9-16H2,1-3H3,(H,25,30,31)/t18-,20?/m1/s1.
What are the key properties of 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 453.54 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[(2R)-2-[2-(dimethylamino)ethyl]morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 138727632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).