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

C45H47F3N4O11 — CID 54583505

IUPAC4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C43H46N4O9.C2HF3O2/c1-52-18-19-54-20-21-55-22-23-56-40-27-34-28-47(17-14-30(34)26-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37;3-2(4,5)1(6)7/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(H,46,49)(H,50,51);(H,6,7)
InChIKeyZHXJGTWCMFAFFZ-UHFFFAOYSA-N
MW876.88 g/mol
LogP6.74
Rot. Bonds19

About 4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 54583505) has the molecular formula C45H47F3N4O11 and a molecular weight of 876.88 g/mol. Its IUPAC name is 4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID54583505
Molecular FormulaC45H47F3N4O11
Molecular Weight876.88 g/mol
Exact Mass876.32
IUPAC Name4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
SMILESCOCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C43H46N4O9.C2HF3O2/c1-52-18-19-54-20-21-55-22-23-56-40-27-34-28-47(17-14-30(34)26-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37;3-2(4,5)1(6)7/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(H,46,49)(H,50,51);(H,6,7)
InChIKeyZHXJGTWCMFAFFZ-UHFFFAOYSA-N
XLogP6.74
TPSA195.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.88
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid (CID 54583505) is 4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid is COCCOCCOCCOc1cc2c(cc1OC)CCN(CCc1ccc(NC(=O)c3ccc(C(=O)O)c(NC(=O)c4ccc5ncccc5c4)c3)cc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]-2-(quinoline-6-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZHXJGTWCMFAFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N4O9.C2HF3O2/c1-52-18-19-54-20-21-55-22-23-56-40-27-34-28-47(17-14-30(34)26-39(40)53-2)16-13-29-5-9-35(10-6-29)45-41(48)33-7-11-36(43(50)51)38(25-33)46-42(49)32-8-12-37-31(24-32)4-3-15-44-37;3-2(4,5)1(6)7/h3-12,15,24-27H,13-14,16-23,28H2,1-2H3,(H,45,48)(H,46,49)(H,50,51);(H,6,7).
What are the key properties of 4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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 876.88 g/mol, XLogP of 6.74, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-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 54583505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).