6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one

C28H36N2O4 — CID 76629559

IUPAC6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCCOc1ccc2c(c1)CCN(c1ccc(OC3CC4CCC(C3)N4C)c(OC)c1)C2=O
InChIInChI=1S/C28H36N2O4/c1-4-5-14-33-23-9-10-25-19(15-23)12-13-30(28(25)31)22-8-11-26(27(18-22)32-3)34-24-16-20-6-7-21(17-24)29(20)2/h8-11,15,18,20-21,24H,4-7,12-14,16-17H2,1-3H3
InChIKeyOKQQFTKTEMSVEW-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.08
Rot. Bonds8

About 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one

6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 76629559) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID76629559
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCCCCOc1ccc2c(c1)CCN(c1ccc(OC3CC4CCC(C3)N4C)c(OC)c1)C2=O
InChIInChI=1S/C28H36N2O4/c1-4-5-14-33-23-9-10-25-19(15-23)12-13-30(28(25)31)22-8-11-26(27(18-22)32-3)34-24-16-20-6-7-21(17-24)29(20)2/h8-11,15,18,20-21,24H,4-7,12-14,16-17H2,1-3H3
InChIKeyOKQQFTKTEMSVEW-UHFFFAOYSA-N
XLogP5.08
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.08
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 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one (CID 76629559) is 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one is CCCCOc1ccc2c(c1)CCN(c1ccc(OC3CC4CCC(C3)N4C)c(OC)c1)C2=O.
What is the InChIKey of 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OKQQFTKTEMSVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-4-5-14-33-23-9-10-25-19(15-23)12-13-30(28(25)31)22-8-11-26(27(18-22)32-3)34-24-16-20-6-7-21(17-24)29(20)2/h8-11,15,18,20-21,24H,4-7,12-14,16-17H2,1-3H3.
What are the key properties of 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one?
6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 464.61 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-[3-methoxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 76629559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).