4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid

C41H43N3O6 — CID 123356135

About 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid

4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid (PubChem CID 123356135) has the molecular formula C41H43N3O6 and a molecular weight of 673.81 g/mol. Its IUPAC name is 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid
• PubChem CID: 123356135
• Molecular Formula: C41H43N3O6
• Molecular Weight: 673.81 g/mol
• Exact Mass: 673.32
• IUPAC Name: 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid
• SMILES: CCC(=O)NC(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N(C)C1CCCc2ccccc21
• InChI: InChI=1S/C41H43N3O6/c1-3-38(45)42-35(23-27-17-21-33(22-18-27)50-26-28-15-19-30(20-16-28)41(48)49)39(46)44-25-32-11-5-4-10-31(32)24-37(44)40(47)43(2)36-14-8-12-29-9-6-7-13-34(29)36/h4-7,9-11,13,15-22,35-37H,3,8,12,14,23-26H2,1-2H3,(H,42,45)(H,48,49)
• InChIKey: BCMXGYXQZMLCEK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.81
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid (CID 123356135) is 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid is CCC(=O)NC(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N(C)C1CCCc2ccccc21.

What is the InChIKey of 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid?

The InChIKey is BCMXGYXQZMLCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N3O6/c1-3-38(45)42-35(23-27-17-21-33(22-18-27)50-26-28-15-19-30(20-16-28)41(48)49)39(46)44-25-32-11-5-4-10-31(32)24-37(44)40(47)43(2)36-14-8-12-29-9-6-7-13-34(29)36/h4-7,9-11,13,15-22,35-37H,3,8,12,14,23-26H2,1-2H3,(H,42,45)(H,48,49).

What are the key properties of 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid?

4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid has a molecular weight of 673.81 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-2-(propanoylamino)propyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 123356135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).