6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one

C22H31N2O2+ — CID 11861141

IUPAC6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
SMILESCOc1ccc2[nH]c(C)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)c2c1
InChIInChI=1S/C22H30N2O2/c1-14-18(20(25)17-8-16(26-5)6-7-19(17)23-14)11-24-13-22(4)10-15(24)9-21(2,3)12-22/h6-8,15H,9-13H2,1-5H3,(H,23,25)/p+1/t15-,22-/m0/s1
InChIKeyUFRQGZAOHIQFKU-NYHFZMIOSA-O
MW355.50 g/mol
LogP2.83
Rot. Bonds3

About 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one

6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one (PubChem CID 11861141) has the molecular formula C22H31N2O2+ and a molecular weight of 355.50 g/mol. Its IUPAC name is 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
PubChem CID11861141
Molecular FormulaC22H31N2O2+
Molecular Weight355.50 g/mol
Exact Mass355.24
IUPAC Name6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
SMILESCOc1ccc2[nH]c(C)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)c2c1
InChIInChI=1S/C22H30N2O2/c1-14-18(20(25)17-8-16(26-5)6-7-19(17)23-14)11-24-13-22(4)10-15(24)9-21(2,3)12-22/h6-8,15H,9-13H2,1-5H3,(H,23,25)/p+1/t15-,22-/m0/s1
InChIKeyUFRQGZAOHIQFKU-NYHFZMIOSA-O
XLogP2.83
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-6-propoxy-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
CID 4144217
6-(dimethylamino)-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
CID 3391700
5-chloro-8-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
CID 11891394
8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
CID 3678046
6-methoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3601199
6-methoxy-2-methyl-3-(morpholin-4-ium-4-ylmethyl)-1H-quinolin-4-one
CID 4532113
(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
CID 7074561
3-[[ethyl-[(6-methoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]amino]methyl]-6-methoxy-2-methyl-1H-quinolin-4-one
CID 608539
6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 4048580
3-amino-6-methoxy-2-methyl-1H-quinolin-4-one
CID 91619118
6-ethoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3252292
(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
CID 6982948

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one (CID 11861141) is 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one is COc1ccc2[nH]c(C)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)c2c1.
What is the InChIKey of 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The InChIKey is UFRQGZAOHIQFKU-NYHFZMIOSA-O. The full InChI is InChI=1S/C22H30N2O2/c1-14-18(20(25)17-8-16(26-5)6-7-19(17)23-14)11-24-13-22(4)10-15(24)9-21(2,3)12-22/h6-8,15H,9-13H2,1-5H3,(H,23,25)/p+1/t15-,22-/m0/s1.
What are the key properties of 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one has a molecular weight of 355.50 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-methyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 11861141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).