methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate

C15H17BrN2O2 — CID 59417009

IUPACmethyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc2cc(Br)ccc2cn1)C(C)C
InChIInChI=1S/C15H17BrN2O2/c1-9(2)14(15(19)20-3)18-13-7-11-6-12(16)5-4-10(11)8-17-13/h4-9,14H,1-3H3,(H,17,18)
InChIKeyJQLZEEMKBMECKF-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.61
Rot. Bonds4

About methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate

methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate (PubChem CID 59417009) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate
PubChem CID59417009
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Namemethyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc2cc(Br)ccc2cn1)C(C)C
InChIInChI=1S/C15H17BrN2O2/c1-9(2)14(15(19)20-3)18-13-7-11-6-12(16)5-4-10(11)8-17-13/h4-9,14H,1-3H3,(H,17,18)
InChIKeyJQLZEEMKBMECKF-UHFFFAOYSA-N
XLogP3.61
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate (CID 59417009) is methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1cc2cc(Br)ccc2cn1)C(C)C.
What is the InChIKey of methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate?
The InChIKey is JQLZEEMKBMECKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9(2)14(15(19)20-3)18-13-7-11-6-12(16)5-4-10(11)8-17-13/h4-9,14H,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate?
methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate has a molecular weight of 337.22 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6-bromoisoquinolin-3-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 59417009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).