methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide

C17H17BrN2O2 — CID 16833492

IUPACmethyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide
SMILESBr.COC(=O)c1ccc(N2Cc3ccccc3C=C2N)cc1
InChIInChI=1S/C17H16N2O2.BrH/c1-21-17(20)12-6-8-15(9-7-12)19-11-14-5-3-2-4-13(14)10-16(19)18;/h2-10H,11,18H2,1H3;1H
InChIKeyVWLKZOSVWRUNQM-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.33
Rot. Bonds2

About methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide

methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide (PubChem CID 16833492) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide.

Molecular Properties

Compound Namemethyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide
PubChem CID16833492
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Namemethyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide
SMILESBr.COC(=O)c1ccc(N2Cc3ccccc3C=C2N)cc1
InChIInChI=1S/C17H16N2O2.BrH/c1-21-17(20)12-6-8-15(9-7-12)19-11-14-5-3-2-4-13(14)10-16(19)18;/h2-10H,11,18H2,1H3;1H
InChIKeyVWLKZOSVWRUNQM-UHFFFAOYSA-N
XLogP3.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide?
The IUPAC name of methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide (CID 16833492) is methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide.
What is the SMILES notation for methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide?
The canonical SMILES for methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide is Br.COC(=O)c1ccc(N2Cc3ccccc3C=C2N)cc1.
What is the InChIKey of methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide?
The InChIKey is VWLKZOSVWRUNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.BrH/c1-21-17(20)12-6-8-15(9-7-12)19-11-14-5-3-2-4-13(14)10-16(19)18;/h2-10H,11,18H2,1H3;1H.
What are the key properties of methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide?
methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide has a molecular weight of 361.24 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-1H-isoquinolin-2-yl)benzoate;hydrobromide is sourced from PubChem (CID 16833492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).