methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

C15H20BrNO4 — CID 82582527

IUPACmethyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCOC(=O)C(C)N1CCc2c(cc(OC)c(OC)c2Br)C1
InChIInChI=1S/C15H20BrNO4/c1-9(15(18)21-4)17-6-5-11-10(8-17)7-12(19-2)14(20-3)13(11)16/h7,9H,5-6,8H2,1-4H3
InChIKeyCUSBICSNEKQVSE-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.39
Rot. Bonds4

About methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate

methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (PubChem CID 82582527) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
PubChem CID82582527
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Namemethyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
SMILESCOC(=O)C(C)N1CCc2c(cc(OC)c(OC)c2Br)C1
InChIInChI=1S/C15H20BrNO4/c1-9(15(18)21-4)17-6-5-11-10(8-17)7-12(19-2)14(20-3)13(11)16/h7,9H,5-6,8H2,1-4H3
InChIKeyCUSBICSNEKQVSE-UHFFFAOYSA-N
XLogP2.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate with MolForge

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Related Compounds

methyl 2-(5-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82581973
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
methyl 2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 82582376
methyl (2R)-2-(7-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 95294682
methyl 2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoate
CID 82582488
6-bromo-7,8-dimethoxy-3-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 70567487
2-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoic acid
CID 119134924
(2R)-N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513641
4-bromo-5,6-dimethoxy-2-propan-2-yl-3H-isoindol-1-one
CID 68978296
(2R)-N-(4-chlorophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513842
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
5,6,7-trimethoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 11086211

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The IUPAC name of methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate (CID 82582527) is methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate.
What is the SMILES notation for methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The canonical SMILES for methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is COC(=O)C(C)N1CCc2c(cc(OC)c(OC)c2Br)C1.
What is the InChIKey of methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
The InChIKey is CUSBICSNEKQVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9(15(18)21-4)17-6-5-11-10(8-17)7-12(19-2)14(20-3)13(11)16/h7,9H,5-6,8H2,1-4H3.
What are the key properties of methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate?
methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate has a molecular weight of 358.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoate is sourced from PubChem (CID 82582527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).