4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid

C18H13ClN2O3 — CID 169408352

IUPAC4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12
InChIInChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)
InChIKeyOOJDKYAMUUAETB-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.77
Rot. Bonds4

About 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid

4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid (PubChem CID 169408352) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid
PubChem CID169408352
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid
SMILESO=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12
InChIInChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)
InChIKeyOOJDKYAMUUAETB-UHFFFAOYSA-N
XLogP3.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid?
The IUPAC name of 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid (CID 169408352) is 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid?
The canonical SMILES for 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid is O=C(Cc1cccc(Cl)c1)Nc1cncc2cc(C(=O)O)ccc12.
What is the InChIKey of 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid?
The InChIKey is OOJDKYAMUUAETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid?
4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid has a molecular weight of 340.77 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 169408352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).