(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C23H27N5O3 — CID 71825541

IUPAC(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@@H](CCC(=O)N2CCN(CCc3ccncc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C23H27N5O3/c29-21(28-15-13-27(14-16-28)12-9-17-7-10-24-11-8-17)6-5-20-23(31)25-19-4-2-1-3-18(19)22(30)26-20/h1-4,7-8,10-11,20H,5-6,9,12-16H2,(H,25,31)(H,26,30)/t20-/m0/s1
InChIKeyXRJAGLGHLXFIEV-FQEVSTJZSA-N
MW421.50 g/mol
LogP1.30
Rot. Bonds6

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

(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 71825541) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID71825541
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@@H](CCC(=O)N2CCN(CCc3ccncc3)CC2)C(=O)Nc2ccccc21
InChIInChI=1S/C23H27N5O3/c29-21(28-15-13-27(14-16-28)12-9-17-7-10-24-11-8-17)6-5-20-23(31)25-19-4-2-1-3-18(19)22(30)26-20/h1-4,7-8,10-11,20H,5-6,9,12-16H2,(H,25,31)(H,26,30)/t20-/m0/s1
InChIKeyXRJAGLGHLXFIEV-FQEVSTJZSA-N
XLogP1.30
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-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

(3R)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829815
(3R)-3-[3-oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51829896
(3R)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51834816
3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 118986171
3-[3-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91820913
(3R)-3-[3-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91903453
(3R)-3-[3-oxo-3-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 126417910
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 51842319
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 71963601
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (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) is (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1N[C@@H](CCC(=O)N2CCN(CCc3ccncc3)CC2)C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is XRJAGLGHLXFIEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N5O3/c29-21(28-15-13-27(14-16-28)12-9-17-7-10-24-11-8-17)6-5-20-23(31)25-19-4-2-1-3-18(19)22(30)26-20/h1-4,7-8,10-11,20H,5-6,9,12-16H2,(H,25,31)(H,26,30)/t20-/m0/s1.
What are the key properties of (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 421.50 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-oxo-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]propyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 71825541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).