1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one

Name: 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₂H₁₉ClN₂O — CID 159955526

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one

SMILESCCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1

InChIInChI=1S/C22H19ClN2O/c1-2-3-4-21(26)16-8-5-15(6-9-16)7-12-19-20-13-18(23)11-10-17(20)14-25-22(19)24/h5-6,8-11,13-14H,2-4H2,1H3,(H2,24,25)

InChIKeyFJVBOAZRZJWNAY-UHFFFAOYSA-N

MW362.86 g/mol

LogP5.24

Rot. Bonds4

About 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one (PubChem CID 159955526) has the molecular formula C₂₂H₁₉ClN₂O and a molecular weight of 362.86 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one.

Molecular Properties

Compound Name	1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
PubChem CID	159955526
Molecular Formula	C₂₂H₁₉ClN₂O
Molecular Weight	362.86 g/mol
Exact Mass	362.12
IUPAC Name	1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one
SMILES	CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChI	InChI=1S/C22H19ClN2O/c1-2-3-4-21(26)16-8-5-15(6-9-16)7-12-19-20-13-18(23)11-10-17(20)14-25-22(19)24/h5-6,8-11,13-14H,2-4H2,1H3,(H2,24,25)
InChIKey	FJVBOAZRZJWNAY-UHFFFAOYSA-N
XLogP	5.24
TPSA	55.98 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	4
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.86
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one?

The IUPAC name of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one (CID 159955526) is 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one.

What is the SMILES notation for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one?

The canonical SMILES for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one is CCCCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.

What is the InChIKey of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one?

The InChIKey is FJVBOAZRZJWNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O/c1-2-3-4-21(26)16-8-5-15(6-9-16)7-12-19-20-13-18(23)11-10-17(20)14-25-22(19)24/h5-6,8-11,13-14H,2-4H2,1H3,(H2,24,25).

What are the key properties of 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one?

1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one has a molecular weight of 362.86 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]pentan-1-one is sourced from PubChem (CID 159955526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 159955526 — identifiers, structure, computed properties (public domain)

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