2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine

C20H23N2O2+ — CID 7308106

IUPAC2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine
SMILESCOc1ccc([N+]2=C(N)C3(CCOCC3)c3ccccc3C2)cc1
InChIInChI=1S/C20H22N2O2/c1-23-17-8-6-16(7-9-17)22-14-15-4-2-3-5-18(15)20(19(22)21)10-12-24-13-11-20/h2-9,21H,10-14H2,1H3/p+1
InChIKeyPIDULFZWFREYQB-UHFFFAOYSA-O
MW323.42 g/mol
LogP2.96
Rot. Bonds2

About 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine

2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine (PubChem CID 7308106) has the molecular formula C20H23N2O2+ and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine
PubChem CID7308106
Molecular FormulaC20H23N2O2+
Molecular Weight323.42 g/mol
Exact Mass323.18
IUPAC Name2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine
SMILESCOc1ccc([N+]2=C(N)C3(CCOCC3)c3ccccc3C2)cc1
InChIInChI=1S/C20H22N2O2/c1-23-17-8-6-16(7-9-17)22-14-15-4-2-3-5-18(15)20(19(22)21)10-12-24-13-11-20/h2-9,21H,10-14H2,1H3/p+1
InChIKeyPIDULFZWFREYQB-UHFFFAOYSA-O
XLogP2.96
TPSA47.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine?
The IUPAC name of 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine (CID 7308106) is 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine?
The canonical SMILES for 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine is COc1ccc([N+]2=C(N)C3(CCOCC3)c3ccccc3C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine?
The InChIKey is PIDULFZWFREYQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O2/c1-23-17-8-6-16(7-9-17)22-14-15-4-2-3-5-18(15)20(19(22)21)10-12-24-13-11-20/h2-9,21H,10-14H2,1H3/p+1.
What are the key properties of 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine?
2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine has a molecular weight of 323.42 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)spiro[1H-isoquinolin-2-ium-4,4'-oxane]-3-amine is sourced from PubChem (CID 7308106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).