3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane

C19H28N2O2 — CID 143273134

IUPAC3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane
SMILESCC.CC.CCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2
InChIInChI=1S/C15H16N2O2.2C2H6/c1-2-9-3-4-10-5-6-17(8-11(10)7-9)13-12(16)14(18)15(13)19;2*1-2/h3-4,7H,2,5-6,8,16H2,1H3;2*1-2H3
InChIKeyQWHGHJRHEVZNCR-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.04
Rot. Bonds2

About 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane

3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane (PubChem CID 143273134) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane.

Molecular Properties

Compound Name3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane
PubChem CID143273134
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane
SMILESCC.CC.CCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2
InChIInChI=1S/C15H16N2O2.2C2H6/c1-2-9-3-4-10-5-6-17(8-11(10)7-9)13-12(16)14(18)15(13)19;2*1-2/h3-4,7H,2,5-6,8,16H2,1H3;2*1-2H3
InChIKeyQWHGHJRHEVZNCR-UHFFFAOYSA-N
XLogP3.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane with MolForge

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Related Compounds

3-amino-4-(7-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclobut-3-ene-1,2-dione;3-amino-4-(8-ethyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143679472
3-amino-4-(6-ethyl-2,3-dihydroindol-1-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143345561
3-amino-4-(7-ethyl-4-oxo-1,3-dihydroisoquinolin-2-yl)cyclobut-3-ene-1,2-dione
CID 88577231
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-methylcyclohexane-1-carboxamide
CID 145471713
7-ethyl-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 168897972
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;1H-indole-3-carboxylic acid
CID 160754978
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-4,5-dimethyl-6-oxo-1H-pyrimidine-2-carboxamide
CID 135960065
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid
CID 158554779
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid
CID 158168227
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(1,2-benzoxazol-3-yl)acetic acid
CID 159178914
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 161474370
2-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456802

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane?
The IUPAC name of 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane (CID 143273134) is 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane.
What is the SMILES notation for 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane?
The canonical SMILES for 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane is CC.CC.CCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.
What is the InChIKey of 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane?
The InChIKey is QWHGHJRHEVZNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2.2C2H6/c1-2-9-3-4-10-5-6-17(8-11(10)7-9)13-12(16)14(18)15(13)19;2*1-2/h3-4,7H,2,5-6,8,16H2,1H3;2*1-2H3.
What are the key properties of 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane?
3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane has a molecular weight of 316.45 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane is sourced from PubChem (CID 143273134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).