methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

C22H19N7O5 — CID 59461147

IUPACmethyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)nc2ncnn12
InChIInChI=1S/C22H19N7O5/c1-34-21(33)15-7-14(27-22-25-10-26-29(15)22)20(32)24-8-11-2-3-12-4-5-28(9-13(12)6-11)17-16(23)18(30)19(17)31/h2-3,6-7,10H,4-5,8-9,23H2,1H3,(H,24,32)
InChIKeySXPBLTBWISKFGB-UHFFFAOYSA-N
MW461.44 g/mol
LogP-0.42
Rot. Bonds5

About methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 59461147) has the molecular formula C22H19N7O5 and a molecular weight of 461.44 g/mol. Its IUPAC name is methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID59461147
Molecular FormulaC22H19N7O5
Molecular Weight461.44 g/mol
Exact Mass461.14
IUPAC Namemethyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)nc2ncnn12
InChIInChI=1S/C22H19N7O5/c1-34-21(33)15-7-14(27-22-25-10-26-29(15)22)20(32)24-8-11-2-3-12-4-5-28(9-13(12)6-11)17-16(23)18(30)19(17)31/h2-3,6-7,10H,4-5,8-9,23H2,1H3,(H,24,32)
InChIKeySXPBLTBWISKFGB-UHFFFAOYSA-N
XLogP-0.42
TPSA161.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.44
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (CID 59461147) is methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)nc2ncnn12.
What is the InChIKey of methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is SXPBLTBWISKFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5/c1-34-21(33)15-7-14(27-22-25-10-26-29(15)22)20(32)24-8-11-2-3-12-4-5-28(9-13(12)6-11)17-16(23)18(30)19(17)31/h2-3,6-7,10H,4-5,8-9,23H2,1H3,(H,24,32).
What are the key properties of methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 461.44 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 59461147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).