(6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C16H21N3O2 — CID 122556871

IUPAC(6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1cc(C)c2c(c1)C(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C16H21N3O2/c1-9-5-10(2)14-12(6-9)16(21)19-8-11(18(3)4)7-13(19)15(20)17-14/h5-6,11,13H,7-8H2,1-4H3,(H,17,20)/t11-,13+/m1/s1
InChIKeyMHOLUZNKSLQDJD-YPMHNXCESA-N
MW287.36 g/mol
LogP1.40
Rot. Bonds1

About (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 122556871) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name(6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID122556871
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCc1cc(C)c2c(c1)C(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C16H21N3O2/c1-9-5-10(2)14-12(6-9)16(21)19-8-11(18(3)4)7-13(19)15(20)17-14/h5-6,11,13H,7-8H2,1-4H3,(H,17,20)/t11-,13+/m1/s1
InChIKeyMHOLUZNKSLQDJD-YPMHNXCESA-N
XLogP1.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

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Related Compounds

(6aS,8R)-2-chloro-8-hydroxy-4-methyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122560587
3-(dimethylhydrazinylidene)-5,7-dimethyl-1H-indol-2-one
CID 137199829
6,8-dimethyl-3-propan-2-yl-3,4-dihydro-1H-quinolin-2-one
CID 82113959
3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84620344
(3Z)-5,7-dimethyl-3-[methyl(phenyl)hydrazinylidene]-1H-indol-2-one
CID 135817576
(6aS)-8-amino-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 24697904
(6aS,8S)-2-chloro-8-hydroxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 15939165
5,7-dimethyl-3-(propan-2-ylamino)-1,3-dihydroindol-2-one
CID 82235316
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
7,9-dimethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23275338
(3E)-5,7-dimethyl-3-(4-methylpiperazin-1-yl)imino-1H-indol-2-one
CID 135881263
3-(1-cyclopropylethylamino)-5,7-dimethyl-1,3-dihydroindol-2-one
CID 114994354

Frequently Asked Questions

What is the IUPAC name of (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 122556871) is (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is Cc1cc(C)c2c(c1)C(=O)N1C[C@H](N(C)C)C[C@H]1C(=O)N2.
What is the InChIKey of (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is MHOLUZNKSLQDJD-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21N3O2/c1-9-5-10(2)14-12(6-9)16(21)19-8-11(18(3)4)7-13(19)15(20)17-14/h5-6,11,13H,7-8H2,1-4H3,(H,17,20)/t11-,13+/m1/s1.
What are the key properties of (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
(6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 287.36 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8R)-8-(dimethylamino)-2,4-dimethyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 122556871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).