2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid

C27H23N3O4 — CID 72737017

IUPAC2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C27H23N3O4/c1-30(2)21-13-9-18(10-14-21)27(34)29-20-11-7-17(8-12-20)26(33)25-23-6-4-3-5-22(23)19(16-28-25)15-24(31)32/h3-14,16H,15H2,1-2H3,(H,29,34)(H,31,32)
InChIKeyKOUCLTRRCYOAMK-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.41
Rot. Bonds7

About 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid

2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (PubChem CID 72737017) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
PubChem CID72737017
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C27H23N3O4/c1-30(2)21-13-9-18(10-14-21)27(34)29-20-11-7-17(8-12-20)26(33)25-23-6-4-3-5-22(23)19(16-28-25)15-24(31)32/h3-14,16H,15H2,1-2H3,(H,29,34)(H,31,32)
InChIKeyKOUCLTRRCYOAMK-UHFFFAOYSA-N
XLogP4.41
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid (CID 72737017) is 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is CN(C)c1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1.
What is the InChIKey of 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
The InChIKey is KOUCLTRRCYOAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c1-30(2)21-13-9-18(10-14-21)27(34)29-20-11-7-17(8-12-20)26(33)25-23-6-4-3-5-22(23)19(16-28-25)15-24(31)32/h3-14,16H,15H2,1-2H3,(H,29,34)(H,31,32).
What are the key properties of 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid?
2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid has a molecular weight of 453.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[4-(dimethylamino)benzoyl]amino]benzoyl]isoquinolin-4-yl]acetic acid is sourced from PubChem (CID 72737017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).