7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide

C43H39F3N2O7 — CID 143002094

IUPAC7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide
SMILESCOC(O)[C@H](Cc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(C(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1)c1ccc(O)cc1
InChIInChI=1S/C43H39F3N2O7/c1-42(2,3)30-8-17-34(18-9-30)54-37-16-7-28-25-38(47-26-29(28)24-37)40(50)48(31-10-12-32(49)13-11-31)39(41(51)52-4)23-27-5-14-33(15-6-27)53-35-19-21-36(22-20-35)55-43(44,45)46/h5-22,24-26,39,41,49,51H,23H2,1-4H3/t39-,41?/m0/s1
InChIKeyQWOUQDIDWJAFJM-JFKYFZFSSA-N
MW752.79 g/mol
LogP9.94
Rot. Bonds12

About 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide

7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide (PubChem CID 143002094) has the molecular formula C43H39F3N2O7 and a molecular weight of 752.79 g/mol. Its IUPAC name is 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide
PubChem CID143002094
Molecular FormulaC43H39F3N2O7
Molecular Weight752.79 g/mol
Exact Mass752.27
IUPAC Name7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide
SMILESCOC(O)[C@H](Cc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(C(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1)c1ccc(O)cc1
InChIInChI=1S/C43H39F3N2O7/c1-42(2,3)30-8-17-34(18-9-30)54-37-16-7-28-25-38(47-26-29(28)24-37)40(50)48(31-10-12-32(49)13-11-31)39(41(51)52-4)23-27-5-14-33(15-6-27)53-35-19-21-36(22-20-35)55-43(44,45)46/h5-22,24-26,39,41,49,51H,23H2,1-4H3/t39-,41?/m0/s1
InChIKeyQWOUQDIDWJAFJM-JFKYFZFSSA-N
XLogP9.94
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.79
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide 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
7-(4-tert-butylphenoxy)isoquinoline-3-carboxylic acid
CID 18457666
methyl 3-[[6-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 68869524
methyl 2-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]-3-(4-phenylphenyl)propanoate
CID 70339997
7-[3-(trifluoromethoxy)phenoxy]isoquinoline-3-carboxylic acid
CID 142757334
7-(4-tert-butylphenoxy)-N-[2-(4-phenylphenyl)ethyl]isoquinoline-3-carboxamide;methyl formate
CID 143002115
3-(4-tert-butylphenoxy)-5-[4-(trifluoromethoxy)phenyl]phenol
CID 58008384
methyl 3-(4-bromophenyl)-3-[[7-(4-tert-butylphenoxy)isoquinoline-3-carbonyl]amino]propanoate
CID 68870925
methyl 7-hydroxyisoquinoline-3-carboxylate
CID 53419788
4-[4-(4-tert-butylphenoxy)phenoxy]phenol
CID 143727417
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 68868530
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 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide?
The IUPAC name of 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide (CID 143002094) is 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide.
What is the SMILES notation for 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide?
The canonical SMILES for 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide is COC(O)[C@H](Cc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N(C(=O)c1cc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2cn1)c1ccc(O)cc1.
What is the InChIKey of 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide?
The InChIKey is QWOUQDIDWJAFJM-JFKYFZFSSA-N. The full InChI is InChI=1S/C43H39F3N2O7/c1-42(2,3)30-8-17-34(18-9-30)54-37-16-7-28-25-38(47-26-29(28)24-37)40(50)48(31-10-12-32(49)13-11-31)39(41(51)52-4)23-27-5-14-33(15-6-27)53-35-19-21-36(22-20-35)55-43(44,45)46/h5-22,24-26,39,41,49,51H,23H2,1-4H3/t39-,41?/m0/s1.
What are the key properties of 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide?
7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide has a molecular weight of 752.79 g/mol, XLogP of 9.94, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenoxy)-N-[(2S)-1-hydroxy-1-methoxy-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]propan-2-yl]-N-(4-hydroxyphenyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 143002094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).