(3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C22H22N6O3 — CID 125122040

IUPAC(3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@@H](CC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)C(=O)Nc2ccccc21
InChIInChI=1S/C22H22N6O3/c29-19(12-17-22(31)23-16-8-2-1-7-15(16)21(30)24-17)27-10-5-6-14(13-27)20-26-25-18-9-3-4-11-28(18)20/h1-4,7-9,11,14,17H,5-6,10,12-13H2,(H,23,31)(H,24,30)/t14-,17+/m1/s1
InChIKeyCFRCXCORASKXJQ-PBHICJAKSA-N
MW418.46 g/mol
LogP1.58
Rot. Bonds3

About (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

(3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 125122040) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID125122040
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name(3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1N[C@@H](CC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)C(=O)Nc2ccccc21
InChIInChI=1S/C22H22N6O3/c29-19(12-17-22(31)23-16-8-2-1-7-15(16)21(30)24-17)27-10-5-6-14(13-27)20-26-25-18-9-3-4-11-28(18)20/h1-4,7-9,11,14,17H,5-6,10,12-13H2,(H,23,31)(H,24,30)/t14-,17+/m1/s1
InChIKeyCFRCXCORASKXJQ-PBHICJAKSA-N
XLogP1.58
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione with MolForge

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Related Compounds

(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-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71831272
2-[(2S)-oxolan-2-yl]-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 94112786
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 98207475
(3R)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99871505
4-pyrrol-1-yl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 128963578
(3aR,7aS)-2-[3-oxo-3-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 51926441
(3R)-3-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870988
(3R)-3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99870989
2-(3,4-difluorophenyl)sulfanyl-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926473
1-(4-chlorophenyl)-4-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 38172531
4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 121238837

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 125122040) is (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1N[C@@H](CC(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is CFRCXCORASKXJQ-PBHICJAKSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-19(12-17-22(31)23-16-8-2-1-7-15(16)21(30)24-17)27-10-5-6-14(13-27)20-26-25-18-9-3-4-11-28(18)20/h1-4,7-9,11,14,17H,5-6,10,12-13H2,(H,23,31)(H,24,30)/t14-,17+/m1/s1.
What are the key properties of (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
(3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 418.46 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-oxo-2-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 125122040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).