2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one

C24H35N2O2+ — CID 4144217

IUPAC2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
SMILESCCCOc1ccc2[nH]c(C)c(C[NH+]3CC4(C)CC3CC(C)(C)C4)c(=O)c2c1
InChIInChI=1S/C24H34N2O2/c1-6-9-28-18-7-8-21-19(10-18)22(27)20(16(2)25-21)13-26-15-24(5)12-17(26)11-23(3,4)14-24/h7-8,10,17H,6,9,11-15H2,1-5H3,(H,25,27)/p+1
InChIKeyLXXBHNDWVOFONB-UHFFFAOYSA-O
MW383.56 g/mol
LogP3.61
Rot. Bonds5

About 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one

2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one (PubChem CID 4144217) has the molecular formula C24H35N2O2+ and a molecular weight of 383.56 g/mol. Its IUPAC name is 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
PubChem CID4144217
Molecular FormulaC24H35N2O2+
Molecular Weight383.56 g/mol
Exact Mass383.27
IUPAC Name2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
SMILESCCCOc1ccc2[nH]c(C)c(C[NH+]3CC4(C)CC3CC(C)(C)C4)c(=O)c2c1
InChIInChI=1S/C24H34N2O2/c1-6-9-28-18-7-8-21-19(10-18)22(27)20(16(2)25-21)13-26-15-24(5)12-17(26)11-23(3,4)14-24/h7-8,10,17H,6,9,11-15H2,1-5H3,(H,25,27)/p+1
InChIKeyLXXBHNDWVOFONB-UHFFFAOYSA-O
XLogP3.61
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one?
The IUPAC name of 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one (CID 4144217) is 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one.
What is the SMILES notation for 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one?
The canonical SMILES for 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one is CCCOc1ccc2[nH]c(C)c(C[NH+]3CC4(C)CC3CC(C)(C)C4)c(=O)c2c1.
What is the InChIKey of 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one?
The InChIKey is LXXBHNDWVOFONB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H34N2O2/c1-6-9-28-18-7-8-21-19(10-18)22(27)20(16(2)25-21)13-26-15-24(5)12-17(26)11-23(3,4)14-24/h7-8,10,17H,6,9,11-15H2,1-5H3,(H,25,27)/p+1.
What are the key properties of 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one?
2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one has a molecular weight of 383.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one is sourced from PubChem (CID 4144217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).