[4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate

C26H25BrN2O5 — CID 130405855

IUPAC[4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate
SMILESCc1c(C(=O)NC23CCC(OC(=O)O)(CC2)CC3)c2cc(Br)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H25BrN2O5/c1-16-21(22(30)28-25-9-12-26(13-10-25,14-11-25)34-24(32)33)20-15-17(27)7-8-19(20)23(31)29(16)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3,(H,28,30)(H,32,33)
InChIKeyUOFOMJQJKHECKE-UHFFFAOYSA-N
MW525.40 g/mol
LogP5.33
Rot. Bonds4

About [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate

[4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate (PubChem CID 130405855) has the molecular formula C26H25BrN2O5 and a molecular weight of 525.40 g/mol. Its IUPAC name is [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate
PubChem CID130405855
Molecular FormulaC26H25BrN2O5
Molecular Weight525.40 g/mol
Exact Mass524.09
IUPAC Name[4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate
SMILESCc1c(C(=O)NC23CCC(OC(=O)O)(CC2)CC3)c2cc(Br)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H25BrN2O5/c1-16-21(22(30)28-25-9-12-26(13-10-25,14-11-25)34-24(32)33)20-15-17(27)7-8-19(20)23(31)29(16)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3,(H,28,30)(H,32,33)
InChIKeyUOFOMJQJKHECKE-UHFFFAOYSA-N
XLogP5.33
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate?
The IUPAC name of [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate (CID 130405855) is [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate.
What is the SMILES notation for [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate?
The canonical SMILES for [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate is Cc1c(C(=O)NC23CCC(OC(=O)O)(CC2)CC3)c2cc(Br)ccc2c(=O)n1-c1ccccc1.
What is the InChIKey of [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate?
The InChIKey is UOFOMJQJKHECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O5/c1-16-21(22(30)28-25-9-12-26(13-10-25,14-11-25)34-24(32)33)20-15-17(27)7-8-19(20)23(31)29(16)18-5-3-2-4-6-18/h2-8,15H,9-14H2,1H3,(H,28,30)(H,32,33).
What are the key properties of [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate?
[4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate has a molecular weight of 525.40 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-bromo-3-methyl-1-oxo-2-phenylisoquinoline-4-carbonyl)amino]-1-bicyclo[2.2.2]octanyl] hydrogen carbonate is sourced from PubChem (CID 130405855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).