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

C22H30N2O — CID 730804

IUPAC2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(C)c(CN3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)c2c1
InChIInChI=1S/C22H30N2O/c1-14-6-7-19-17(8-14)20(25)18(15(2)23-19)11-24-13-22(5)10-16(24)9-21(3,4)12-22/h6-8,16H,9-13H2,1-5H3,(H,23,25)/t16-,22-/m0/s1
InChIKeyZVQPHRCZKRHKQI-AOMKIAJQSA-N
MW338.50 g/mol
LogP4.55
Rot. Bonds2

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

2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one (PubChem CID 730804) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
PubChem CID730804
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(C)c(CN3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)c2c1
InChIInChI=1S/C22H30N2O/c1-14-6-7-19-17(8-14)20(25)18(15(2)23-19)11-24-13-22(5)10-16(24)9-21(3,4)12-22/h6-8,16H,9-13H2,1-5H3,(H,23,25)/t16-,22-/m0/s1
InChIKeyZVQPHRCZKRHKQI-AOMKIAJQSA-N
XLogP4.55
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The IUPAC name of 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one (CID 730804) is 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The canonical SMILES for 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one is Cc1ccc2[nH]c(C)c(CN3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(=O)c2c1.
What is the InChIKey of 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
The InChIKey is ZVQPHRCZKRHKQI-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H30N2O/c1-14-6-7-19-17(8-14)20(25)18(15(2)23-19)11-24-13-22(5)10-16(24)9-21(3,4)12-22/h6-8,16H,9-13H2,1-5H3,(H,23,25)/t16-,22-/m0/s1.
What are the key properties of 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one?
2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one has a molecular weight of 338.50 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one is sourced from PubChem (CID 730804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).