tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate

C27H29BrN2O4 — CID 130249820

About tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate (PubChem CID 130249820) has the molecular formula C27H29BrN2O4 and a molecular weight of 525.44 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
• PubChem CID: 130249820
• Molecular Formula: C27H29BrN2O4
• Molecular Weight: 525.44 g/mol
• Exact Mass: 524.13
• IUPAC Name: tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(Br)c2CO)C1
• InChI: InChI=1S/C27H29BrN2O4/c1-27(2,3)34-26(33)29-13-19(14-29)24-12-18-11-17(16-7-8-16)9-10-20(18)25(32)30(24)23-6-4-5-22(28)21(23)15-31/h4-6,9-12,16,19,31H,7-8,13-15H2,1-3H3
• InChIKey: IPNYQNZDTJZLQJ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate (CID 130249820) is tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2cc3cc(C4CC4)ccc3c(=O)n2-c2cccc(Br)c2CO)C1.

What is the InChIKey of tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate?

The InChIKey is IPNYQNZDTJZLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O4/c1-27(2,3)34-26(33)29-13-19(14-29)24-12-18-11-17(16-7-8-16)9-10-20(18)25(32)30(24)23-6-4-5-22(28)21(23)15-31/h4-6,9-12,16,19,31H,7-8,13-15H2,1-3H3.

What are the key properties of tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate?

tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate has a molecular weight of 525.44 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[3-bromo-2-(hydroxymethyl)phenyl]-6-cyclopropyl-1-oxoisoquinolin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 130249820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).