8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one

C20H21ClN2O2 — CID 53323492

IUPAC8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one
SMILESCCCn1ccc2cc(OCCCc3cccnc3)cc(Cl)c2c1=O
InChIInChI=1S/C20H21ClN2O2/c1-2-9-23-10-7-16-12-17(13-18(21)19(16)20(23)24)25-11-4-6-15-5-3-8-22-14-15/h3,5,7-8,10,12-14H,2,4,6,9,11H2,1H3
InChIKeyDYMLLWBQOOGYRB-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.47
Rot. Bonds7

About 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one

8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one (PubChem CID 53323492) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one
PubChem CID53323492
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one
SMILESCCCn1ccc2cc(OCCCc3cccnc3)cc(Cl)c2c1=O
InChIInChI=1S/C20H21ClN2O2/c1-2-9-23-10-7-16-12-17(13-18(21)19(16)20(23)24)25-11-4-6-15-5-3-8-22-14-15/h3,5,7-8,10,12-14H,2,4,6,9,11H2,1H3
InChIKeyDYMLLWBQOOGYRB-UHFFFAOYSA-N
XLogP4.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-methoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 10185372
1-({3-[2-(2,4-Dichlorophenyl)ethoxy]-4-ethoxyphenyl}carbonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 11752638
2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
CID 155803729
2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile
CID 155803732
Inhibitor 4 of SARS-CoV-2 Mpro
CID 156023325
Inhibitor 8 of SARS-CoV-2 Mpro
CID 156023329
6-Methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one
CID 19363351
2-{3-[3-chloro-5-(2-methoxyethoxy)phenyl]-2-oxo-2H-[1,3'-bipyridin]-5-yl}benzonitrile
CID 155926656
Perampanel, 5
CID 155803118
Perampanel, 6
CID 155803119
Perampanel, 7
CID 155803120
Perampanel, 8
CID 155803121

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one?
The IUPAC name of 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one (CID 53323492) is 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one is CCCn1ccc2cc(OCCCc3cccnc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one?
The InChIKey is DYMLLWBQOOGYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-2-9-23-10-7-16-12-17(13-18(21)19(16)20(23)24)25-11-4-6-15-5-3-8-22-14-15/h3,5,7-8,10,12-14H,2,4,6,9,11H2,1H3.
What are the key properties of 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one?
8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one has a molecular weight of 356.85 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-propyl-6-(3-pyridin-3-ylpropoxy)isoquinolin-1-one is sourced from PubChem (CID 53323492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).