tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C25H30BrN4O4+ — CID 122457927

About tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 122457927) has the molecular formula C25H30BrN4O4+ and a molecular weight of 530.44 g/mol. Its IUPAC name is tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 122457927
• Molecular Formula: C25H30BrN4O4+
• Molecular Weight: 530.44 g/mol
• Exact Mass: 529.14
• IUPAC Name: tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)c2cc(C[n+]3ccc(N)cc3)ccc12
• InChI: InChI=1S/C25H29BrN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)21-18-8-7-16(13-19(18)20(26)14-28-21)15-29-11-9-17(27)10-12-29/h7-14,27H,15H2,1-6H3/p+1
• InChIKey: NSUDWPAVZKKUFN-UHFFFAOYSA-O
• XLogP: 5.59
• TPSA: 98.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.44
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 122457927) is tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(Br)c2cc(C[n+]3ccc(N)cc3)ccc12.

What is the InChIKey of tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is NSUDWPAVZKKUFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29BrN4O4/c1-24(2,3)33-22(31)30(23(32)34-25(4,5)6)21-18-8-7-16(13-19(18)20(26)14-28-21)15-29-11-9-17(27)10-12-29/h7-14,27H,15H2,1-6H3/p+1.

What are the key properties of tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 530.44 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 122457927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).