2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid

C24H22N2O3 — CID 1139680

IUPAC2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H22N2O3/c27-23(25-22-8-4-3-7-21(22)24(28)29)19-11-9-17(10-12-19)15-26-14-13-18-5-1-2-6-20(18)16-26/h1-12H,13-16H2,(H,25,27)(H,28,29)
InChIKeyGKWDBBDLYYIGFV-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.20
Rot. Bonds5

About 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid

2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid (PubChem CID 1139680) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid
PubChem CID1139680
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Name2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H22N2O3/c27-23(25-22-8-4-3-7-21(22)24(28)29)19-11-9-17(10-12-19)15-26-14-13-18-5-1-2-6-20(18)16-26/h1-12H,13-16H2,(H,25,27)(H,28,29)
InChIKeyGKWDBBDLYYIGFV-UHFFFAOYSA-N
XLogP4.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid (CID 1139680) is 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid?
The InChIKey is GKWDBBDLYYIGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3/c27-23(25-22-8-4-3-7-21(22)24(28)29)19-11-9-17(10-12-19)15-26-14-13-18-5-1-2-6-20(18)16-26/h1-12H,13-16H2,(H,25,27)(H,28,29).
What are the key properties of 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid?
2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid has a molecular weight of 386.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 1139680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).