4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

C20H17NO3 — CID 53379591

IUPAC4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
SMILESC#Cc1c(-c2ccc(OC)cc2)nc(OC)c2cc(OC)ccc12
InChIInChI=1S/C20H17NO3/c1-5-16-17-11-10-15(23-3)12-18(17)20(24-4)21-19(16)13-6-8-14(22-2)9-7-13/h1,6-12H,2-4H3
InChIKeyRMBPEYJHOAHXJH-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.91
Rot. Bonds4

About 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline

4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline (PubChem CID 53379591) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline.

Molecular Properties

Compound Name4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
PubChem CID53379591
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline
SMILESC#Cc1c(-c2ccc(OC)cc2)nc(OC)c2cc(OC)ccc12
InChIInChI=1S/C20H17NO3/c1-5-16-17-11-10-15(23-3)12-18(17)20(24-4)21-19(16)13-6-8-14(22-2)9-7-13/h1,6-12H,2-4H3
InChIKeyRMBPEYJHOAHXJH-UHFFFAOYSA-N
XLogP3.91
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-ethynyl-2-methoxy-7-methylacridine
CID 178070913
2-ethynyl-6-methoxy-5-(4-methoxyphenyl)-3-methylpyrazine
CID 51051437
1-chloro-7-methoxy-3,4-bis(4-methoxyphenyl)isoquinoline
CID 101082516
6-methoxy-4-(4-methoxyphenyl)-9H-pyrimido[4,5-b]indole
CID 10470346
2,3-bis(4-methoxyphenyl)-5,6-dimethylpyrazine
CID 14100167
6-methoxy-4-(4-methoxyphenyl)-2-phenylquinazoline
CID 101425277
4-chloro-6-methoxy-1-(4-methylphenyl)phthalazine
CID 86612224
3,4-bis(4-methoxyphenyl)-6-methylsulfanylpyridazine
CID 18760018
7-methoxy-3-(4-methoxyphenyl)-4-nitroisoquinolin-1-amine
CID 67404437
2-amino-6-(4-methoxyphenyl)pyridine-3,4,5-tricarbonitrile
CID 12736666
4,5-bis(4-methoxyphenyl)-2H-triazole
CID 24807682
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline?
The IUPAC name of 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline (CID 53379591) is 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline.
What is the SMILES notation for 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline?
The canonical SMILES for 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline is C#Cc1c(-c2ccc(OC)cc2)nc(OC)c2cc(OC)ccc12.
What is the InChIKey of 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline?
The InChIKey is RMBPEYJHOAHXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-5-16-17-11-10-15(23-3)12-18(17)20(24-4)21-19(16)13-6-8-14(22-2)9-7-13/h1,6-12H,2-4H3.
What are the key properties of 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline?
4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline has a molecular weight of 319.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1,7-dimethoxy-3-(4-methoxyphenyl)isoquinoline is sourced from PubChem (CID 53379591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).