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

C23H22N4O5 — CID 159178914

IUPAC3-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
SMILESNCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)Cc1noc2ccccc12
InChIInChI=1S/C14H15N3O2.C9H7NO3/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-2,5H,3-4,6-7,15-16H2;1-4H,5H2,(H,11,12)
InChIKeyKMQDBTHCUPJASZ-UHFFFAOYSA-N
MW434.45 g/mol
LogP1.34
Rot. Bonds4

About 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

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 (PubChem CID 159178914) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(1,2-benzoxazol-3-yl)acetic acid.

Molecular Properties

Compound Name3-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
PubChem CID159178914
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name3-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
SMILESNCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)Cc1noc2ccccc12
InChIInChI=1S/C14H15N3O2.C9H7NO3/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-2,5H,3-4,6-7,15-16H2;1-4H,5H2,(H,11,12)
InChIKeyKMQDBTHCUPJASZ-UHFFFAOYSA-N
XLogP1.34
TPSA152.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.34
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

N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 59803001
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;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid
CID 161324934
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-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;5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
CID 161474370
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
CID 59802969
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]-4,5-dimethyl-6-oxo-1H-pyrimidine-2-carboxamide
CID 135960065
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-3-methylcyclohexane-1-carboxamide
CID 145471713
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride
CID 158253893

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;2-(1,2-benzoxazol-3-yl)acetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)Cc1noc2ccccc12.
What is the InChIKey of 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?
The InChIKey is KMQDBTHCUPJASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C9H7NO3/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-2,5H,3-4,6-7,15-16H2;1-4H,5H2,(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 434.45 g/mol, XLogP of 1.34, 4 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;2-(1,2-benzoxazol-3-yl)acetic acid is sourced from PubChem (CID 159178914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).