methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H20BrNO4 — CID 78824668

IUPACmethyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO4/c1-13(26-17-9-7-16(21)8-10-17)19(23)22-12-15-6-4-3-5-14(15)11-18(22)20(24)25-2/h3-10,13,18H,11-12H2,1-2H3
InChIKeyYIMIYFWHMLCRHD-UHFFFAOYSA-N
MW418.29 g/mol
LogP3.34
Rot. Bonds4

About methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78824668) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78824668
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Namemethyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C(C)Oc1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO4/c1-13(26-17-9-7-16(21)8-10-17)19(23)22-12-15-6-4-3-5-14(15)11-18(22)20(24)25-2/h3-10,13,18H,11-12H2,1-2H3
InChIKeyYIMIYFWHMLCRHD-UHFFFAOYSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78895766
2-[1-(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489936
2-(4-bromophenoxy)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 42968436
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55830194
(2R,4R)-1-[2-(4-bromophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000208
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
methyl 2-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 112769330
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 130405907
2-(4-bromophenoxy)-1-(3-hydroxyazetidin-1-yl)propan-1-one
CID 63106235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78824668) is methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)C(C)Oc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is YIMIYFWHMLCRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO4/c1-13(26-17-9-7-16(21)8-10-17)19(23)22-12-15-6-4-3-5-14(15)11-18(22)20(24)25-2/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 418.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78824668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).