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

C24H26N4O4 — CID 136619245

About 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

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 (PubChem CID 136619245) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 136619245
• Molecular Formula: C24H26N4O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: 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
• SMILES: Cc1c(N2CCc3ccc(CNC(=O)c4nc(C(C)(C)C)cc(=O)[nH]4)cc3C2)c(=O)c1=O
• InChI: InChI=1S/C24H26N4O4/c1-13-19(21(31)20(13)30)28-8-7-15-6-5-14(9-16(15)12-28)11-25-23(32)22-26-17(24(2,3)4)10-18(29)27-22/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,25,32)(H,26,27,29)
• InChIKey: DBGGRICDHCXZAP-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 112.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(N2CCc3ccc(CNC(=O)c4nc(C(C)(C)C)cc(=O)[nH]4)cc3C2)c(=O)c1=O.

What is the InChIKey of 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?

The InChIKey is DBGGRICDHCXZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-13-19(21(31)20(13)30)28-8-7-15-6-5-14(9-16(15)12-28)11-25-23(32)22-26-17(24(2,3)4)10-18(29)27-22/h5-6,9-10H,7-8,11-12H2,1-4H3,(H,25,32)(H,26,27,29).

What are the key properties of 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?

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 has a molecular weight of 434.50 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 136619245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).