5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one

C27H36N2O3 — CID 46225942

IUPAC5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one
SMILESCCCCCCCCCN1CCc2cc3oc(=O)n(C)c3cc2C1c1cccc(OC)c1
InChIInChI=1S/C27H36N2O3/c1-4-5-6-7-8-9-10-15-29-16-14-20-18-25-24(28(2)27(30)32-25)19-23(20)26(29)21-12-11-13-22(17-21)31-3/h11-13,17-19,26H,4-10,14-16H2,1-3H3
InChIKeyWKQKYEASPBXSOD-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.84
Rot. Bonds10

About 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one

5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one (PubChem CID 46225942) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one
PubChem CID46225942
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one
SMILESCCCCCCCCCN1CCc2cc3oc(=O)n(C)c3cc2C1c1cccc(OC)c1
InChIInChI=1S/C27H36N2O3/c1-4-5-6-7-8-9-10-15-29-16-14-20-18-25-24(28(2)27(30)32-25)19-23(20)26(29)21-12-11-13-22(17-21)31-3/h11-13,17-19,26H,4-10,14-16H2,1-3H3
InChIKeyWKQKYEASPBXSOD-UHFFFAOYSA-N
XLogP5.84
TPSA47.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.84
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one?
The IUPAC name of 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one (CID 46225942) is 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one.
What is the SMILES notation for 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one?
The canonical SMILES for 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one is CCCCCCCCCN1CCc2cc3oc(=O)n(C)c3cc2C1c1cccc(OC)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one?
The InChIKey is WKQKYEASPBXSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-4-5-6-7-8-9-10-15-29-16-14-20-18-25-24(28(2)27(30)32-25)19-23(20)26(29)21-12-11-13-22(17-21)31-3/h11-13,17-19,26H,4-10,14-16H2,1-3H3.
What are the key properties of 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one?
5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one has a molecular weight of 436.60 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-3-methyl-6-nonyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-2-one is sourced from PubChem (CID 46225942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).