4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid

C18H20BrN3O5S — CID 67134276

IUPAC4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(S(=O)(=O)c2cn(CC3CC3)c(=O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C18H20BrN3O5S/c19-13-3-4-14-15(9-13)16(11-21(17(14)23)10-12-1-2-12)28(26,27)22-7-5-20(6-8-22)18(24)25/h3-4,9,11-12H,1-2,5-8,10H2,(H,24,25)
InChIKeyAEPFKGUEZRLVSG-UHFFFAOYSA-N
MW470.35 g/mol
LogP2.16
Rot. Bonds4

About 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid

4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid (PubChem CID 67134276) has the molecular formula C18H20BrN3O5S and a molecular weight of 470.35 g/mol. Its IUPAC name is 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid
PubChem CID67134276
Molecular FormulaC18H20BrN3O5S
Molecular Weight470.35 g/mol
Exact Mass469.03
IUPAC Name4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(S(=O)(=O)c2cn(CC3CC3)c(=O)c3ccc(Br)cc23)CC1
InChIInChI=1S/C18H20BrN3O5S/c19-13-3-4-14-15(9-13)16(11-21(17(14)23)10-12-1-2-12)28(26,27)22-7-5-20(6-8-22)18(24)25/h3-4,9,11-12H,1-2,5-8,10H2,(H,24,25)
InChIKeyAEPFKGUEZRLVSG-UHFFFAOYSA-N
XLogP2.16
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[[1-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 57439907
tert-butyl 4-[2-(cyclopropylmethyl)-6-methyl-1-oxoisoquinolin-4-yl]sulfonyl-1,4-diazepane-1-carboxylate
CID 143969015
4-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61114909
[1-[6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperidin-4-yl]carbamic acid
CID 67391023
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]sulfonylaniline
CID 61116799
tert-butyl 4-[(6-bromo-4-oxoquinazolin-3-yl)methyl]piperidine-1-carboxylate
CID 164529534
4-(2,4-diaminophenyl)sulfonylpiperazine-1-carboxylic acid
CID 69446701
6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one
CID 121229221
1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine
CID 61059092
2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid
CID 53212250
1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
CID 47306024
[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69491353

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid (CID 67134276) is 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid is O=C(O)N1CCN(S(=O)(=O)c2cn(CC3CC3)c(=O)c3ccc(Br)cc23)CC1.
What is the InChIKey of 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid?
The InChIKey is AEPFKGUEZRLVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O5S/c19-13-3-4-14-15(9-13)16(11-21(17(14)23)10-12-1-2-12)28(26,27)22-7-5-20(6-8-22)18(24)25/h3-4,9,11-12H,1-2,5-8,10H2,(H,24,25).
What are the key properties of 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid?
4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid has a molecular weight of 470.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-2-(cyclopropylmethyl)-1-oxoisoquinolin-4-yl]sulfonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67134276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).