methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate

C36H34N2O4 — CID 70339997

IUPACmethyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1
InChIInChI=1S/C36H34N2O4/c1-36(2,3)29-15-18-30(19-16-29)42-31-17-14-27-22-32(37-23-28(27)21-31)34(39)38-33(35(40)41-4)20-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-19,21-23,33H,20H2,1-4H3,(H,38,39)
InChIKeyXHAZRHPUNWBMHK-UHFFFAOYSA-N
MW558.68 g/mol
LogP7.51
Rot. Bonds8

About methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate

methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 70339997) has the molecular formula C36H34N2O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
PubChem CID70339997
Molecular FormulaC36H34N2O4
Molecular Weight558.68 g/mol
Exact Mass558.25
IUPAC Namemethyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1
InChIInChI=1S/C36H34N2O4/c1-36(2,3)29-15-18-30(19-16-29)42-31-17-14-27-22-32(37-23-28(27)21-31)34(39)38-33(35(40)41-4)20-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-19,21-23,33H,20H2,1-4H3,(H,38,39)
InChIKeyXHAZRHPUNWBMHK-UHFFFAOYSA-N
XLogP7.51
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate with MolForge

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Related Compounds

7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate
CID 143002115
methyl 3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68867636
N-[(2S)-1-(1-aminoethylideneamino)-3-(4-cyclopentyloxyphenyl)-1-oxopropan-2-yl]-6-(4-tert-butylphenoxy)isoquinoline-3-carboxamide
CID 143002287
7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
CID 18457666
methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
CID 68870925
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 68868530
methyl 3-[(7-phenylmethoxyisoquinoline-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
CID 68870680
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
3-[[7-(4-tert-butylphenoxy)-1-(cyclopentylmethyl)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 68869442

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate (CID 70339997) is methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate is COC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1.
What is the InChIKey of methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is XHAZRHPUNWBMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O4/c1-36(2,3)29-15-18-30(19-16-29)42-31-17-14-27-22-32(37-23-28(27)21-31)34(39)38-33(35(40)41-4)20-24-10-12-26(13-11-24)25-8-6-5-7-9-25/h5-19,21-23,33H,20H2,1-4H3,(H,38,39).
What are the key properties of methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate?
methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 558.68 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 70339997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).