3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide

C23H23ClN4O2 — CID 134264266

IUPAC3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
SMILESCN(C)CC(O)CNC(=O)c1cccc(C#Cc2c(N)ncc3ccc(Cl)cc23)c1
InChIInChI=1S/C23H23ClN4O2/c1-28(2)14-19(29)13-27-23(30)16-5-3-4-15(10-16)6-9-20-21-11-18(24)8-7-17(21)12-26-22(20)25/h3-5,7-8,10-12,19,29H,13-14H2,1-2H3,(H2,25,26)(H,27,30)
InChIKeyURKDKXXBZXRMCU-UHFFFAOYSA-N
MW422.92 g/mol
LogP2.52
Rot. Bonds5

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide (PubChem CID 134264266) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
PubChem CID134264266
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide
SMILESCN(C)CC(O)CNC(=O)c1cccc(C#Cc2c(N)ncc3ccc(Cl)cc23)c1
InChIInChI=1S/C23H23ClN4O2/c1-28(2)14-19(29)13-27-23(30)16-5-3-4-15(10-16)6-9-20-21-11-18(24)8-7-17(21)12-26-22(20)25/h3-5,7-8,10-12,19,29H,13-14H2,1-2H3,(H2,25,26)(H,27,30)
InChIKeyURKDKXXBZXRMCU-UHFFFAOYSA-N
XLogP2.52
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
2-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]pyrimidine-5-carboxamide
CID 134276935
N-[3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]-2-hydroxypropyl]sulfamoyl fluoride
CID 138724695
5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-1H-imidazole-2-carboxamide
CID 134276716
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-5-methyl-1H-pyrrole-2-carboxamide;ethane
CID 142291187
4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
4-[2-[6-chloro-3-(methanesulfonamido)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277026
3-[[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]benzoyl]amino]propylazanium
CID 149205858
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(dimethylamino)pentan-1-one
CID 158366302
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
(3Z)-5-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]-6-methyl-2-methylidenehepta-3,5-dienamide
CID 167104071
[4-[[3-(diethylamino)-2-hydroxypropyl]carbamoyl]benzenecarboximidoyl] 3-amino-6-chloroisoquinoline-4-carboximidate
CID 142291148

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide?
The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide (CID 134264266) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide?
The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide is CN(C)CC(O)CNC(=O)c1cccc(C#Cc2c(N)ncc3ccc(Cl)cc23)c1.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide?
The InChIKey is URKDKXXBZXRMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-28(2)14-19(29)13-27-23(30)16-5-3-4-15(10-16)6-9-20-21-11-18(24)8-7-17(21)12-26-22(20)25/h3-5,7-8,10-12,19,29H,13-14H2,1-2H3,(H2,25,26)(H,27,30).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide?
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide has a molecular weight of 422.92 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylamino)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 134264266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).