6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one

C22H26N2O3 — CID 19363351

IUPAC6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one
SMILESCCCCCOc1c(OC)ccc2c(=O)n(CCc3ccncc3)ccc12
InChIInChI=1S/C22H26N2O3/c1-3-4-5-16-27-21-18-11-15-24(14-10-17-8-12-23-13-9-17)22(25)19(18)6-7-20(21)26-2/h6-9,11-13,15H,3-5,10,14,16H2,1-2H3
InChIKeyXAWAIINHXMKDDR-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.22
Rot. Bonds9

About 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one

6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one (PubChem CID 19363351) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one
PubChem CID19363351
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one
SMILESCCCCCOc1c(OC)ccc2c(=O)n(CCc3ccncc3)ccc12
InChIInChI=1S/C22H26N2O3/c1-3-4-5-16-27-21-18-11-15-24(14-10-17-8-12-23-13-9-17)22(25)19(18)6-7-20(21)26-2/h6-9,11-13,15H,3-5,10,14,16H2,1-2H3
InChIKeyXAWAIINHXMKDDR-UHFFFAOYSA-N
XLogP4.22
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Papaveraldine
CID 96932
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
N-[(3-methoxyphenyl)methyl]-5H-[1]benzopyrano[3,4-c]pyridine-8-carboxamide
CID 121363591
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5H-chromeno[3,4-c]pyridine-8-carboxamide
CID 86764444
3-Methoxy-4-(pyridin-4-ylmethoxy)benzaldehyde
CID 759793
Pseudocoralyne
CID 72351
N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide
CID 134823958
(2E)-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-5,6-dimethoxy-3H-inden-1-one bromide
CID 137651178
(3Z)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6,7-dimethoxy-1H-isochromen-4-one bromide
CID 168283546
[2-[2-(3,4-Diethoxyphenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 2477265
4-phenoxy-N-(pyridin-4-ylmethyl)benzamide
CID 2568387

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one?
The IUPAC name of 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one (CID 19363351) is 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one.
What is the SMILES notation for 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one?
The canonical SMILES for 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one is CCCCCOc1c(OC)ccc2c(=O)n(CCc3ccncc3)ccc12.
What is the InChIKey of 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one?
The InChIKey is XAWAIINHXMKDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-4-5-16-27-21-18-11-15-24(14-10-17-8-12-23-13-9-17)22(25)19(18)6-7-20(21)26-2/h6-9,11-13,15H,3-5,10,14,16H2,1-2H3.
What are the key properties of 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one?
6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one has a molecular weight of 366.46 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one is sourced from PubChem (CID 19363351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).