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

C22H30ClN2O2+ — CID 11891394

IUPAC5-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
SMILESCOc1ccc(Cl)c2c(=O)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(C)[nH]c12
InChIInChI=1S/C22H29ClN2O2/c1-13-15(10-25-12-22(4)9-14(25)8-21(2,3)11-22)20(26)18-16(23)6-7-17(27-5)19(18)24-13/h6-7,14H,8-12H2,1-5H3,(H,24,26)/p+1/t14-,22-/m0/s1
InChIKeyYHQYGLAGBBRZAZ-FPTDNZKUSA-O
MW389.95 g/mol
LogP3.48
Rot. Bonds3

About 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

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 (PubChem CID 11891394) has the molecular formula C22H30ClN2O2+ and a molecular weight of 389.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID11891394
Molecular FormulaC22H30ClN2O2+
Molecular Weight389.95 g/mol
Exact Mass389.20
IUPAC Name5-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
SMILESCOc1ccc(Cl)c2c(=O)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(C)[nH]c12
InChIInChI=1S/C22H29ClN2O2/c1-13-15(10-25-12-22(4)9-14(25)8-21(2,3)11-22)20(26)18-16(23)6-7-17(27-5)19(18)24-13/h6-7,14H,8-12H2,1-5H3,(H,24,26)/p+1/t14-,22-/m0/s1
InChIKeyYHQYGLAGBBRZAZ-FPTDNZKUSA-O
XLogP3.48
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)c2c(=O)c(C[NH+]3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c(C)[nH]c12.
What is the InChIKey of 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?
The InChIKey is YHQYGLAGBBRZAZ-FPTDNZKUSA-O. The full InChI is InChI=1S/C22H29ClN2O2/c1-13-15(10-25-12-22(4)9-14(25)8-21(2,3)11-22)20(26)18-16(23)6-7-17(27-5)19(18)24-13/h6-7,14H,8-12H2,1-5H3,(H,24,26)/p+1/t14-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 389.95 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11891394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).