(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

C20H25N3O4 — CID 99870989

IUPAC(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
SMILESO=C1N[C@H](CC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H25N3O4/c24-17(23-10-9-20(27)8-4-3-5-13(20)12-23)11-16-19(26)21-15-7-2-1-6-14(15)18(25)22-16/h1-2,6-7,13,16,27H,3-5,8-12H2,(H,21,26)(H,22,25)/t13-,16-,20+/m1/s1
InChIKeySDMWCRRCKPGDGU-AUJRIZCKSA-N
MW371.44 g/mol
LogP1.28
Rot. Bonds2

About (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

(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 (PubChem CID 99870989) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99870989
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(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
SMILESO=C1N[C@H](CC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)C(=O)Nc2ccccc21
InChIInChI=1S/C20H25N3O4/c24-17(23-10-9-20(27)8-4-3-5-13(20)12-23)11-16-19(26)21-15-7-2-1-6-14(15)18(25)22-16/h1-2,6-7,13,16,27H,3-5,8-12H2,(H,21,26)(H,22,25)/t13-,16-,20+/m1/s1
InChIKeySDMWCRRCKPGDGU-AUJRIZCKSA-N
XLogP1.28
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
3-[2-oxo-2-(3-phenylpyrrolidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 71831272
(3R)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99871505
(3S)-3-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 51048654
1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-phenylethanone
CID 7001757
(3S)-3-(2-oxo-2-spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-2-ylethyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 166248882
(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
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
(5S)-5-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-3-(4-propan-2-ylphenyl)imidazolidine-2,4-dione
CID 124878906
N-cyclohexyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829766
3-[2-oxo-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 118986171

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@H](CC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)C(=O)Nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is SDMWCRRCKPGDGU-AUJRIZCKSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-17(23-10-9-20(27)8-4-3-5-13(20)12-23)11-16-19(26)21-15-7-2-1-6-14(15)18(25)22-16/h1-2,6-7,13,16,27H,3-5,8-12H2,(H,21,26)(H,22,25)/t13-,16-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.44 g/mol, XLogP of 1.28, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99870989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).