methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate

C30H29BrN2O4 — CID 68870925

IUPACmethyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1)c1ccc(Br)cc1
InChIInChI=1S/C30H29BrN2O4/c1-30(2,3)22-8-13-24(14-9-22)37-25-12-7-20-16-27(32-18-21(20)15-25)29(35)33-26(17-28(34)36-4)19-5-10-23(31)11-6-19/h5-16,18,26H,17H2,1-4H3,(H,33,35)
InChIKeyYEVJMMJWGHQGGC-UHFFFAOYSA-N
MW561.48 g/mol
LogP7.12
Rot. Bonds7

About methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate

methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate (PubChem CID 68870925) has the molecular formula C30H29BrN2O4 and a molecular weight of 561.48 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
PubChem CID68870925
Molecular FormulaC30H29BrN2O4
Molecular Weight561.48 g/mol
Exact Mass560.13
IUPAC Namemethyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1)c1ccc(Br)cc1
InChIInChI=1S/C30H29BrN2O4/c1-30(2,3)22-8-13-24(14-9-22)37-25-12-7-20-16-27(32-18-21(20)15-25)29(35)33-26(17-28(34)36-4)19-5-10-23(31)11-6-19/h5-16,18,26H,17H2,1-4H3,(H,33,35)
InChIKeyYEVJMMJWGHQGGC-UHFFFAOYSA-N
XLogP7.12
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.48
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68867636
methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68869524
methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
CID 68870680
methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 70339997
7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
CID 18457666
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 68868530
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
CID 69205220
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide
CID 143002287

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate (CID 68870925) is methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate?
The InChIKey is YEVJMMJWGHQGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN2O4/c1-30(2,3)22-8-13-24(14-9-22)37-25-12-7-20-16-27(32-18-21(20)15-25)29(35)33-26(17-28(34)36-4)19-5-10-23(31)11-6-19/h5-16,18,26H,17H2,1-4H3,(H,33,35).
What are the key properties of methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate?
methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate has a molecular weight of 561.48 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate is sourced from PubChem (CID 68870925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).