[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone

C19H25N3O2 — CID 169410901

IUPAC[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(C(=O)c2ccc3ncccc3c2)C1
InChIInChI=1S/C19H25N3O2/c1-21(2)17-7-5-14(13-23)11-22(12-17)19(24)16-6-8-18-15(10-16)4-3-9-20-18/h3-4,6,8-10,14,17,23H,5,7,11-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyURHOZIBYEDXGNL-WMLDXEAASA-N
MW327.43 g/mol
LogP2.01
Rot. Bonds3

About [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone

[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone (PubChem CID 169410901) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone
PubChem CID169410901
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone
SMILESCN(C)[C@@H]1CC[C@H](CO)CN(C(=O)c2ccc3ncccc3c2)C1
InChIInChI=1S/C19H25N3O2/c1-21(2)17-7-5-14(13-23)11-22(12-17)19(24)16-6-8-18-15(10-16)4-3-9-20-18/h3-4,6,8-10,14,17,23H,5,7,11-13H2,1-2H3/t14-,17+/m0/s1
InChIKeyURHOZIBYEDXGNL-WMLDXEAASA-N
XLogP2.01
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone with MolForge

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Related Compounds

N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 169412895
[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 72900733
[(3R)-3-aminopyrrolidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119412655
6-methyl-2-[[1-(quinoline-6-carbonyl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126926956
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 129478573
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-quinolin-6-ylmethanone
CID 128990864
[3-(methylaminomethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119398124
[4-(cyclopropylmethylamino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 119624681
5-methyl-1-(quinoline-6-carbonyl)piperidine-3-carboxylic acid
CID 122117740
[(7S)-7-[(dimethylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-quinolin-6-ylmethanone
CID 124815737
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]methanone
CID 169412652

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone (CID 169410901) is [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone is CN(C)[C@@H]1CC[C@H](CO)CN(C(=O)c2ccc3ncccc3c2)C1.
What is the InChIKey of [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone?
The InChIKey is URHOZIBYEDXGNL-WMLDXEAASA-N. The full InChI is InChI=1S/C19H25N3O2/c1-21(2)17-7-5-14(13-23)11-22(12-17)19(24)16-6-8-18-15(10-16)4-3-9-20-18/h3-4,6,8-10,14,17,23H,5,7,11-13H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone?
[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone has a molecular weight of 327.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 169410901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).