4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide

C18H14ClN3O2 — CID 169408367

IUPAC4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C18H14ClN3O2/c19-14-3-1-2-11(6-14)7-17(23)22-16-10-21-9-13-5-4-12(18(20)24)8-15(13)16/h1-6,8-10H,7H2,(H2,20,24)(H,22,23)
InChIKeyIODVSEDZYFGXPU-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.17
Rot. Bonds4

About 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide

4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide (PubChem CID 169408367) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide
PubChem CID169408367
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide
SMILESNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
InChIInChI=1S/C18H14ClN3O2/c19-14-3-1-2-11(6-14)7-17(23)22-16-10-21-9-13-5-4-12(18(20)24)8-15(13)16/h1-6,8-10H,7H2,(H2,20,24)(H,22,23)
InChIKeyIODVSEDZYFGXPU-UHFFFAOYSA-N
XLogP3.17
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.17
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-6-carboxamide?
The IUPAC name of 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide (CID 169408367) is 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide?
The canonical SMILES for 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide is NC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide?
The InChIKey is IODVSEDZYFGXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c19-14-3-1-2-11(6-14)7-17(23)22-16-10-21-9-13-5-4-12(18(20)24)8-15(13)16/h1-6,8-10H,7H2,(H2,20,24)(H,22,23).
What are the key properties of 4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide?
4-[[2-(3-chlorophenyl)acetyl]amino]isoquinoline-6-carboxamide has a molecular weight of 339.78 g/mol, XLogP of 3.17, 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-6-carboxamide is sourced from PubChem (CID 169408367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).