8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione

C24H30Br2N6O2 — CID 162157344

IUPAC8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
SMILESCCN1CCc2c(N)c(N)cc(Br)c2C1.CCN1CCc2c(c(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C13H14BrN3O2.C11H16BrN3/c1-2-17-4-3-7-8(6-17)9(14)5-10-11(7)16-13(19)12(18)15-10;1-2-15-4-3-7-8(6-15)9(12)5-10(13)11(7)14/h5H,2-4,6H2,1H3,(H,15,18)(H,16,19);5H,2-4,6,13-14H2,1H3
InChIKeyZLZUTAYDKHMNKV-UHFFFAOYSA-N
MW594.35 g/mol
LogP3.35
Rot. Bonds2

About 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione

8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione (PubChem CID 162157344) has the molecular formula C24H30Br2N6O2 and a molecular weight of 594.35 g/mol. Its IUPAC name is 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione.

Molecular Properties

Compound Name8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
PubChem CID162157344
Molecular FormulaC24H30Br2N6O2
Molecular Weight594.35 g/mol
Exact Mass592.08
IUPAC Name8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
SMILESCCN1CCc2c(N)c(N)cc(Br)c2C1.CCN1CCc2c(c(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1
InChIInChI=1S/C13H14BrN3O2.C11H16BrN3/c1-2-17-4-3-7-8(6-17)9(14)5-10-11(7)16-13(19)12(18)15-10;1-2-15-4-3-7-8(6-15)9(12)5-10(13)11(7)14/h5H,2-4,6H2,1H3,(H,15,18)(H,16,19);5H,2-4,6,13-14H2,1H3
InChIKeyZLZUTAYDKHMNKV-UHFFFAOYSA-N
XLogP3.35
TPSA124.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.35
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione;hydrochloride
CID 23193691
6-bromo-8-propyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
CID 10472283
8-(2-methylbutyl)-6-nitro-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
CID 10042379
7-bromo-2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 24757234
5-bromo-8-ethyl-3-nitroso-3,6,7,9-tetrahydro-1H-pyrrolo[3,2-h]isoquinolin-2-one
CID 90733323
8-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-5,6-diamine
CID 21253052
5-bromo-2-(3-phenylpropyl)-3,4-dihydro-1H-isoquinoline-7,8-diamine
CID 157455387
3-amino-7-ethyl-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
CID 18943505
5-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-amine
CID 66202304
3,5-dimethylbenzene-1,2-diamine;5,7-dimethyl-1,4-dihydroquinoxaline-2,3-dione
CID 158761114
9-ethyl-N,N-dimethyl-2,3-dioxo-4,7,8,10-tetrahydropyrido[4,3-h]quinoxaline-1-sulfonamide
CID 67793888
methanesulfonic acid;6-nitro-8-[[4-(trifluoromethyl)phenyl]methyl]-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione
CID 21253070

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?
The IUPAC name of 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione (CID 162157344) is 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione.
What is the SMILES notation for 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?
The canonical SMILES for 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione is CCN1CCc2c(N)c(N)cc(Br)c2C1.CCN1CCc2c(c(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1.
What is the InChIKey of 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?
The InChIKey is ZLZUTAYDKHMNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2.C11H16BrN3/c1-2-17-4-3-7-8(6-17)9(14)5-10-11(7)16-13(19)12(18)15-10;1-2-15-4-3-7-8(6-15)9(12)5-10(13)11(7)14/h5H,2-4,6H2,1H3,(H,15,18)(H,16,19);5H,2-4,6,13-14H2,1H3.
What are the key properties of 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione?
8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione has a molecular weight of 594.35 g/mol, XLogP of 3.35, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-ethyl-3,4-dihydro-1H-isoquinoline-5,6-diamine;6-bromo-8-ethyl-4,7,9,10-tetrahydro-1H-pyrido[4,3-f]quinoxaline-2,3-dione is sourced from PubChem (CID 162157344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).