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

C23H20N4O3 — CID 59802969

IUPACN-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
SMILESNc1c(N2CCc3ccc(CNC(=O)c4cc5ccccc5[nH]4)cc3C2)c(=O)c1=O
InChIInChI=1S/C23H20N4O3/c24-19-20(22(29)21(19)28)27-8-7-14-6-5-13(9-16(14)12-27)11-25-23(30)18-10-15-3-1-2-4-17(15)26-18/h1-6,9-10,26H,7-8,11-12,24H2,(H,25,30)
InChIKeyWSVMYTDUWUUWEN-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.84
Rot. Bonds4

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

N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide (PubChem CID 59802969) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
PubChem CID59802969
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide
SMILESNc1c(N2CCc3ccc(CNC(=O)c4cc5ccccc5[nH]4)cc3C2)c(=O)c1=O
InChIInChI=1S/C23H20N4O3/c24-19-20(22(29)21(19)28)27-8-7-14-6-5-13(9-16(14)12-27)11-25-23(30)18-10-15-3-1-2-4-17(15)26-18/h1-6,9-10,26H,7-8,11-12,24H2,(H,25,30)
InChIKeyWSVMYTDUWUUWEN-UHFFFAOYSA-N
XLogP1.84
TPSA108.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;1H-indole-3-carboxylic acid
CID 160754978
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
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
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-[(4-bromophenyl)methyl]-1H-indole-2-carboxamide
CID 46921176
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;quinoxaline-2-carboxylic acid
CID 158554779
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
4-[(1R)-2-amino-1-[[7-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-oxoethyl]benzoic acid
CID 91374305
N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide
CID 23025509
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

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]-1H-indole-2-carboxamide?
The IUPAC name of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide (CID 59802969) is N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide is Nc1c(N2CCc3ccc(CNC(=O)c4cc5ccccc5[nH]4)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]-1H-indole-2-carboxamide?
The InChIKey is WSVMYTDUWUUWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-19-20(22(29)21(19)28)27-8-7-14-6-5-13(9-16(14)12-27)11-25-23(30)18-10-15-3-1-2-4-17(15)26-18/h1-6,9-10,26H,7-8,11-12,24H2,(H,25,30).
What are the key properties of N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide?
N-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-1H-indole-2-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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]-1H-indole-2-carboxamide is sourced from PubChem (CID 59802969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).