4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid

C39H35F3N4O8 — CID 54581538

IUPAC4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O6.C2HF3O2/c1-46-33-20-25-16-18-41(22-27(25)21-34(33)47-2)17-15-23-7-11-28(12-8-23)38-35(42)26-9-13-29(37(44)45)32(19-26)40-36(43)31-14-10-24-5-3-4-6-30(24)39-31;3-2(4,5)1(6)7/h3-14,19-21H,15-18,22H2,1-2H3,(H,38,42)(H,40,43)(H,44,45);(H,6,7)
InChIKeyWILASHFSCPOODJ-UHFFFAOYSA-N
MW744.72 g/mol
LogP6.69
Rot. Bonds10

About 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid

4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 54581538) has the molecular formula C39H35F3N4O8 and a molecular weight of 744.72 g/mol. Its IUPAC name is 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID54581538
Molecular FormulaC39H35F3N4O8
Molecular Weight744.72 g/mol
Exact Mass744.24
IUPAC Name4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O6.C2HF3O2/c1-46-33-20-25-16-18-41(22-27(25)21-34(33)47-2)17-15-23-7-11-28(12-8-23)38-35(42)26-9-13-29(37(44)45)32(19-26)40-36(43)31-14-10-24-5-3-4-6-30(24)39-31;3-2(4,5)1(6)7/h3-14,19-21H,15-18,22H2,1-2H3,(H,38,42)(H,40,43)(H,44,45);(H,6,7)
InChIKeyWILASHFSCPOODJ-UHFFFAOYSA-N
XLogP6.69
TPSA167.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.72
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide;methanesulfonic acid;hydrate
CID 167995906
N-[2-[[4-[2-(6-hydroxy-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
CID 121256122
N-[5-[1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]triazol-4-yl]-2-propanoylphenyl]quinoline-2-carboxamide
CID 162661223
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 22004551
methyl 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-nitrobenzoate
CID 25223300
1-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 70011165
6-amino-N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide;quinoline-3-carboxylic acid
CID 172782919
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 122188621
methyl 4-[1-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]triazol-4-yl]-2-(quinoline-2-carbonylamino)benzoate
CID 162669273
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-3-carboxamide;hydrochloride
CID 101043823
1-(4-aminophenyl)-3-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]urea
CID 44565509
4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]aniline;N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-nitro-4-(trifluoromethyl)benzamide;2-nitro-4-(trifluoromethyl)benzoic acid;2-nitro-4-(trifluoromethyl)benzoyl chloride
CID 159890626

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 54581538) is 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ccccc5n4)c3)cc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WILASHFSCPOODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O6.C2HF3O2/c1-46-33-20-25-16-18-41(22-27(25)21-34(33)47-2)17-15-23-7-11-28(12-8-23)38-35(42)26-9-13-29(37(44)45)32(19-26)40-36(43)31-14-10-24-5-3-4-6-30(24)39-31;3-2(4,5)1(6)7/h3-14,19-21H,15-18,22H2,1-2H3,(H,38,42)(H,40,43)(H,44,45);(H,6,7).
What are the key properties of 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 744.72 g/mol, XLogP of 6.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54581538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).