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

C21H28ClN2O+ — CID 3678046

IUPAC8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2c(Cl)cccc2c(=O)c1C[NH+]1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H27ClN2O/c1-13-16(19(25)15-6-5-7-17(22)18(15)23-13)10-24-12-21(4)9-14(24)8-20(2,3)11-21/h5-7,14H,8-12H2,1-4H3,(H,23,25)/p+1
InChIKeyKFGVTCJOFFWGIG-UHFFFAOYSA-O
MW359.92 g/mol
LogP3.47
Rot. Bonds2

About 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one

8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one (PubChem CID 3678046) has the molecular formula C21H28ClN2O+ and a molecular weight of 359.92 g/mol. Its IUPAC name is 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
PubChem CID3678046
Molecular FormulaC21H28ClN2O+
Molecular Weight359.92 g/mol
Exact Mass359.19
IUPAC Name8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
SMILESCc1[nH]c2c(Cl)cccc2c(=O)c1C[NH+]1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C21H27ClN2O/c1-13-16(19(25)15-6-5-7-17(22)18(15)23-13)10-24-12-21(4)9-14(24)8-20(2,3)11-21/h5-7,14H,8-12H2,1-4H3,(H,23,25)/p+1
InChIKeyKFGVTCJOFFWGIG-UHFFFAOYSA-O
XLogP3.47
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
6-(dimethylamino)-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one
CID 3391700
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
8-chloro-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 4671232
(1R,5S)-6-[(2-methoxynaphthalen-1-yl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
CID 7074561
7-chloro-2,8-dimethyl-3-[(3-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3368624
7-chloro-2-methyl-3-(pyrrolidin-3-ylmethyl)-1H-indole
CID 84633339
2,7,8-trimethyl-3-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-1H-quinolin-4-one
CID 7067240
7-chloro-2,8-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)-1H-quinolin-4-one
CID 3635045
7-chloro-2-methyl-3-piperazin-1-yl-1H-indole
CID 82279937
(1R,5S)-6-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octane
CID 6982948
(2,8-dimethyl-4-oxo-1H-quinolin-3-yl)methyl-dimethylazanium
CID 3328598

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one (CID 3678046) is 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one is Cc1[nH]c2c(Cl)cccc2c(=O)c1C[NH+]1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one?
The InChIKey is KFGVTCJOFFWGIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27ClN2O/c1-13-16(19(25)15-6-5-7-17(22)18(15)23-13)10-24-12-21(4)9-14(24)8-20(2,3)11-21/h5-7,14H,8-12H2,1-4H3,(H,23,25)/p+1.
What are the key properties of 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one?
8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one has a molecular weight of 359.92 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-3-[(1,3,3-trimethyl-6-azoniabicyclo[3.2.1]octan-6-yl)methyl]-1H-quinolin-4-one is sourced from PubChem (CID 3678046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).