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

C39H35F3N4O8 — CID 54580538

IUPAC4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O6.C2HF3O2/c1-46-33-20-24-14-17-41(22-28(24)21-34(33)47-2)16-13-23-5-9-29(10-6-23)39-35(42)27-7-11-30(37(44)45)32(19-27)40-36(43)26-8-12-31-25(18-26)4-3-15-38-31;3-2(4,5)1(6)7/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,39,42)(H,40,43)(H,44,45);(H,6,7)
InChIKeyNXMNEMZQCUWYLO-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-6-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-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 54580538) 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-6-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-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID54580538
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-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C37H34N4O6.C2HF3O2/c1-46-33-20-24-14-17-41(22-28(24)21-34(33)47-2)16-13-23-5-9-29(10-6-23)39-35(42)27-7-11-30(37(44)45)32(19-27)40-36(43)26-8-12-31-25(18-26)4-3-15-38-31;3-2(4,5)1(6)7/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,39,42)(H,40,43)(H,44,45);(H,6,7)
InChIKeyNXMNEMZQCUWYLO-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-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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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-6-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-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 54580538) is 4-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-2-(quinoline-6-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-6-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-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)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-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NXMNEMZQCUWYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O6.C2HF3O2/c1-46-33-20-24-14-17-41(22-28(24)21-34(33)47-2)16-13-23-5-9-29(10-6-23)39-35(42)27-7-11-30(37(44)45)32(19-27)40-36(43)26-8-12-31-25(18-26)4-3-15-38-31;3-2(4,5)1(6)7/h3-12,15,18-21H,13-14,16-17,22H2,1-2H3,(H,39,42)(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-6-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-6-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-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54580538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).