5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C27H37BrN4O5 — CID 143403883

About 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 143403883) has the molecular formula C27H37BrN4O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 143403883
• Molecular Formula: C27H37BrN4O5
• Molecular Weight: 577.52 g/mol
• Exact Mass: 576.19
• IUPAC Name: 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: CNC(=O)C1CCCN1C(=O)C(NC(=O)OCCCCCc1cc(Br)c2cc[nH]c(=O)c2c1)C(C)(C)C
• InChI: InChI=1S/C27H37BrN4O5/c1-27(2,3)22(25(35)32-13-8-10-21(32)24(34)29-4)31-26(36)37-14-7-5-6-9-17-15-19-18(20(28)16-17)11-12-30-23(19)33/h11-12,15-16,21-22H,5-10,13-14H2,1-4H3,(H,29,34)(H,30,33)(H,31,36)
• InChIKey: NGFCCIYSRBDDPH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 120.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 143403883) is 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CNC(=O)C1CCCN1C(=O)C(NC(=O)OCCCCCc1cc(Br)c2cc[nH]c(=O)c2c1)C(C)(C)C.

What is the InChIKey of 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is NGFCCIYSRBDDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN4O5/c1-27(2,3)22(25(35)32-13-8-10-21(32)24(34)29-4)31-26(36)37-14-7-5-6-9-17-15-19-18(20(28)16-17)11-12-30-23(19)33/h11-12,15-16,21-22H,5-10,13-14H2,1-4H3,(H,29,34)(H,30,33)(H,31,36).

What are the key properties of 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 577.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-1-oxo-2H-isoquinolin-7-yl)pentyl N-[3,3-dimethyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143403883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).