(4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

C21H26BrN2O6+ — CID 90999057

IUPAC(4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCOc1cc2ccnc(O[C@@H]3CC(C)[N+](C(=O)O)(C(=O)OC(C)(C)C)C3)c2cc1Br
InChIInChI=1S/C21H25BrN2O6/c1-12-8-14(11-24(12,19(25)26)20(27)30-21(2,3)4)29-18-15-10-16(22)17(28-5)9-13(15)6-7-23-18/h6-7,9-10,12,14H,8,11H2,1-5H3/p+1/t12?,14-,24?/m1/s1
InChIKeyDHAMGXWDWNKOJK-AGLIBSGDSA-O
MW482.35 g/mol
LogP4.98
Rot. Bonds3

About (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

(4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 90999057) has the molecular formula C21H26BrN2O6+ and a molecular weight of 482.35 g/mol. Its IUPAC name is (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID90999057
Molecular FormulaC21H26BrN2O6+
Molecular Weight482.35 g/mol
Exact Mass481.10
IUPAC Name(4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESCOc1cc2ccnc(O[C@@H]3CC(C)[N+](C(=O)O)(C(=O)OC(C)(C)C)C3)c2cc1Br
InChIInChI=1S/C21H25BrN2O6/c1-12-8-14(11-24(12,19(25)26)20(27)30-21(2,3)4)29-18-15-10-16(22)17(28-5)9-13(15)6-7-23-18/h6-7,9-10,12,14H,8,11H2,1-5H3/p+1/t12?,14-,24?/m1/s1
InChIKeyDHAMGXWDWNKOJK-AGLIBSGDSA-O
XLogP4.98
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-1-ethylpyrrolidine-2-carboxylic acid;hydrochloride
CID 66782734
methyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-1-ium-1-carboxylate
CID 91057354
(2S,4R)-4-(7-ethenyl-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67403787
7-bromo-6-methoxy-1-methylisoquinoline
CID 84707562
(4R)-4-(aminomethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 57322446
ethyl (1S,4R,6S,14S,18R)-18-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91453970
tert-butyl 5-[(3-methoxy-4-methyl-2-pyridinyl)oxy]-2-methylpiperidine-1-carboxylate
CID 123997862
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614
1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone
CID 144619719
ethyl (4R)-4-(7-ethenylisoquinolin-1-yl)oxy-2-methyl-1-[2-(pent-4-enoxycarbonylamino)hexanoyl]pyrrolidin-1-ium-1-carboxylate
CID 123394095
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58001671
tert-butyl N-[(6,7-dimethoxyisoquinolin-1-yl)methyl]carbamate
CID 141101320

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid (CID 90999057) is (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid is COc1cc2ccnc(O[C@@H]3CC(C)[N+](C(=O)O)(C(=O)OC(C)(C)C)C3)c2cc1Br.
What is the InChIKey of (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is DHAMGXWDWNKOJK-AGLIBSGDSA-O. The full InChI is InChI=1S/C21H25BrN2O6/c1-12-8-14(11-24(12,19(25)26)20(27)30-21(2,3)4)29-18-15-10-16(22)17(28-5)9-13(15)6-7-23-18/h6-7,9-10,12,14H,8,11H2,1-5H3/p+1/t12?,14-,24?/m1/s1.
What are the key properties of (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid?
(4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 482.35 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(7-bromo-6-methoxyisoquinolin-1-yl)oxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 90999057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).