3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid

C23H21N5O4 — CID 158554779

IUPAC3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid
SMILESNCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1cnc2ccccc2n1
InChIInChI=1S/C14H15N3O2.C9H6N2O2/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-2,5H,3-4,6-7,15-16H2;1-5H,(H,12,13)
InChIKeyHQDPXKZEWNJSES-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.21
Rot. Bonds3

About 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid

3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid (PubChem CID 158554779) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid
PubChem CID158554779
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid
SMILESNCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1cnc2ccccc2n1
InChIInChI=1S/C14H15N3O2.C9H6N2O2/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-2,5H,3-4,6-7,15-16H2;1-5H,(H,12,13)
InChIKeyHQDPXKZEWNJSES-UHFFFAOYSA-N
XLogP1.21
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid
CID 161324934
3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143273134
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 159035512
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 159325497
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 59803001
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
CID 59802969
5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-carbamoyltriazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91515051
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
4-[[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-3-sulfanylidene-2H-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 90890778

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid?
The IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid (CID 158554779) is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid?
The canonical SMILES for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid is NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1cnc2ccccc2n1.
What is the InChIKey of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid?
The InChIKey is HQDPXKZEWNJSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C9H6N2O2/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-2,5H,3-4,6-7,15-16H2;1-5H,(H,12,13).
What are the key properties of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid?
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid is sourced from PubChem (CID 158554779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).