3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C21H23N5O3 — CID 118986171

IUPAC3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(CC(=O)N2CCN(Cc3cccnc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H23N5O3/c27-19(26-10-8-25(9-11-26)14-15-4-3-7-22-13-15)12-18-21(29)23-17-6-2-1-5-16(17)20(28)24-18/h1-7,13,18H,8-12,14H2,(H,23,29)(H,24,28)
InChIKeyJXMTUGAJNAALKR-UHFFFAOYSA-N
MW393.45 g/mol
LogP0.87
Rot. Bonds4

About 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 118986171) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID118986171
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(CC(=O)N2CCN(Cc3cccnc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C21H23N5O3/c27-19(26-10-8-25(9-11-26)14-15-4-3-7-22-13-15)12-18-21(29)23-17-6-2-1-5-16(17)20(28)24-18/h1-7,13,18H,8-12,14H2,(H,23,29)(H,24,28)
InChIKeyJXMTUGAJNAALKR-UHFFFAOYSA-N
XLogP0.87
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51048654
(3R)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99871505
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 51842319
(3R)-3-[2-oxo-2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829693
(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71825541
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 75531953
methyl 2-[1-[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]piperidin-4-yl]acetate
CID 71829679
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572710
3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71831272
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dihydroindol-2-one
CID 110694625
4-(2,3-dihydro-1H-inden-2-yl)-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]piperazin-2-one
CID 45210614
(3S)-3-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91636914

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 118986171) is 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1NC(CC(=O)N2CCN(Cc3cccnc3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is JXMTUGAJNAALKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-19(26-10-8-25(9-11-26)14-15-4-3-7-22-13-15)12-18-21(29)23-17-6-2-1-5-16(17)20(28)24-18/h1-7,13,18H,8-12,14H2,(H,23,29)(H,24,28).
What are the key properties of 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 393.45 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 118986171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).