(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride

C15H17BrClN5O4S — CID 70068645

IUPAC(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.NC(=NBr)Nc1cncc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)ccc12
InChIInChI=1S/C15H16BrN5O4S.ClH/c16-20-15(17)19-12-8-18-7-9-6-10(3-4-11(9)12)26(24,25)21-5-1-2-13(21)14(22)23;/h3-4,6-8,13H,1-2,5H2,(H,22,23)(H3,17,19,20);1H/t13-;/m1./s1
InChIKeyWGUMJXKSVUNAJX-BTQNPOSSSA-N
MW478.76 g/mol
LogP1.93
Rot. Bonds4

About (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride

(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 70068645) has the molecular formula C15H17BrClN5O4S and a molecular weight of 478.76 g/mol. Its IUPAC name is (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID70068645
Molecular FormulaC15H17BrClN5O4S
Molecular Weight478.76 g/mol
Exact Mass476.99
IUPAC Name(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride
SMILESCl.NC(=NBr)Nc1cncc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)ccc12
InChIInChI=1S/C15H16BrN5O4S.ClH/c16-20-15(17)19-12-8-18-7-9-6-10(3-4-11(9)12)26(24,25)21-5-1-2-13(21)14(22)23;/h3-4,6-8,13H,1-2,5H2,(H,22,23)(H3,17,19,20);1H/t13-;/m1./s1
InChIKeyWGUMJXKSVUNAJX-BTQNPOSSSA-N
XLogP1.93
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.76
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 70067610
2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride
CID 70072006
(2S)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 57054038
(2R)-1-[1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 54099476
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2S)-1-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 45290992
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 647028
(2R)-1-(3-sulfamoylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78920787
(2S)-1-(benzenesulfonyl)-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 992693
N-(4-bromo-2-fluorophenyl)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 123755413
(2R)-1-(4-chloro-3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 10991265
(2R)-1-naphthalen-2-ylsulfonyl-N-(1,2,4-triazol-4-yl)pyrrolidine-2-carboxamide
CID 8779584

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride (CID 70068645) is (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride is Cl.NC(=NBr)Nc1cncc2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)ccc12.
What is the InChIKey of (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is WGUMJXKSVUNAJX-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H16BrN5O4S.ClH/c16-20-15(17)19-12-8-18-7-9-6-10(3-4-11(9)12)26(24,25)21-5-1-2-13(21)14(22)23;/h3-4,6-8,13H,1-2,5H2,(H,22,23)(H3,17,19,20);1H/t13-;/m1./s1.
What are the key properties of (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride?
(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 478.76 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 70068645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).