N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide

C22H18N4O4 — CID 59803001

IUPACN-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESNc1c(N2CCc3ccc(CNC(=O)c4noc5ccccc45)cc3C2)c(=O)c1=O
InChIInChI=1S/C22H18N4O4/c23-17-19(21(28)20(17)27)26-8-7-13-6-5-12(9-14(13)11-26)10-24-22(29)18-15-3-1-2-4-16(15)30-25-18/h1-6,9H,7-8,10-11,23H2,(H,24,29)
InChIKeyHIGWGGBUWKHUQY-UHFFFAOYSA-N
MW402.41 g/mol
LogP1.50
Rot. Bonds4

About N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide

N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide (PubChem CID 59803001) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide
PubChem CID59803001
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide
SMILESNc1c(N2CCc3ccc(CNC(=O)c4noc5ccccc45)cc3C2)c(=O)c1=O
InChIInChI=1S/C22H18N4O4/c23-17-19(21(28)20(17)27)26-8-7-13-6-5-12(9-14(13)11-26)10-24-22(29)18-15-3-1-2-4-16(15)30-25-18/h1-6,9H,7-8,10-11,23H2,(H,24,29)
InChIKeyHIGWGGBUWKHUQY-UHFFFAOYSA-N
XLogP1.50
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;2-(1,2-benzoxazol-3-yl)acetic acid
CID 159178914
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
CID 59802969
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
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]-3-methylcyclohexane-1-carboxamide
CID 145471713
3-amino-4-(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)cyclobut-3-ene-1,2-dione;ethane
CID 143273134
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
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298706
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid
CID 158554779
(1S)-1-[[6-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686794
6-N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]methyl]-4-N-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686016
4-tert-butyl-N-[[2-(2-methyl-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-6-oxo-1H-pyrimidine-2-carboxamide
CID 136619245

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide (CID 59803001) is N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide is Nc1c(N2CCc3ccc(CNC(=O)c4noc5ccccc45)cc3C2)c(=O)c1=O.
What is the InChIKey of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide?
The InChIKey is HIGWGGBUWKHUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c23-17-19(21(28)20(17)27)26-8-7-13-6-5-12(9-14(13)11-26)10-24-22(29)18-15-3-1-2-4-16(15)30-25-18/h1-6,9H,7-8,10-11,23H2,(H,24,29).
What are the key properties of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide?
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide has a molecular weight of 402.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 59803001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).