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2-Ethyl-9-methyl-10-oxo-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile

HCID 470747
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CCN1c2ncc(CCc3ccncc3)cc2C(=O)N(C)c2ccc(C#N)nc21
InChIKey
VDSWAYVUYIUVIN-UHFFFAOYSA-N
Molecular formula
C22H20N6O
Average molar mass
384.4 g/mol

Names & identifiers

Preferred name
2-Ethyl-9-methyl-10-oxo-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile
IUPAC
2-ethyl-9-methyl-10-oxo-13-(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carbonitrile

Names & synonyms

BDBM2095CHEMBL101998SCHEMBL6958186VDSWAYVUYIUVIN-UHFFFAOYSA-N2,8-substituted dipyridodiazepinone 3811-ethyl-5-methyl-6-oxo-8-[2-(4-pyridyl)ethyl]dipyrido[[?],[?]][1,4]diazepine-2-carbonitrile2-Cyano-5,11-dihydro-11-ethyl-8-[2-(4-pyridyl)ethyl]-5-methyl -6H-dipyrido-[3,2-b:2',3'-e][1,4]diazepin-6-one2-ethyl-9-methyl-10-oxo-13-[2-(pyridin-4-yl)ethyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carbonitrile5,11-Dihydro-2-cyano-11-ethyl-5-methyl-8-[2-(pyrid-4-yl)ethyl]-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

Database identifiers

PubChem CID
470747
ChEMBL
CHEMBL101998
Nikkaji
J992.940A

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
86 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
4
Heavy atoms
29
Formal charge
0
Complexity
626

Related reactions

2 records
New reaction record
HRID 318384 reaction equation
HRID 318384As productTraining data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 724925 reaction equation
HRID 724925As productuspto-grants-1998_01

Compound notes

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On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes