(3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane

C20H24N2O2 — CID 135027298

IUPAC(3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
SMILESCC[C@]12CN3CCC1C[C@@H]3[C@H](c1ccnc3ccc(OC)cc13)O2
InChIInChI=1S/C20H24N2O2/c1-3-20-12-22-9-7-13(20)10-18(22)19(24-20)15-6-8-21-17-5-4-14(23-2)11-16(15)17/h4-6,8,11,13,18-19H,3,7,9-10,12H2,1-2H3/t13?,18-,19+,20+/m1/s1
InChIKeyVRRIKIVHRAFRBP-DPUNPDONSA-N
MW324.42 g/mol
LogP3.56
Rot. Bonds3

About (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane

(3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane (PubChem CID 135027298) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane.

Molecular Properties

Compound Name(3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
PubChem CID135027298
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
SMILESCC[C@]12CN3CCC1C[C@@H]3[C@H](c1ccnc3ccc(OC)cc13)O2
InChIInChI=1S/C20H24N2O2/c1-3-20-12-22-9-7-13(20)10-18(22)19(24-20)15-6-8-21-17-5-4-14(23-2)11-16(15)17/h4-6,8,11,13,18-19H,3,7,9-10,12H2,1-2H3/t13?,18-,19+,20+/m1/s1
InChIKeyVRRIKIVHRAFRBP-DPUNPDONSA-N
XLogP3.56
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
CID 134948777
(5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
CID 134941112
(3R,5S,6R,8S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
CID 25068050
4-[(3R,5S,6R,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinoline-6-carboxylic acid
CID 54770528
(3S,5S,6R,8S)-3-ethyl-5-(6-naphthalen-1-ylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
CID 102587230
(3R,7S,8R,10S,15R,19S,20R,22S)-7,19-bis(6-methoxyquinolin-4-yl)-6,18-dioxa-1,13-diazapentacyclo[18.4.0.03,22.08,13.010,15]tetracosane-5,17-dione
CID 10556451
(2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
CID 171780647
(6S)-3-ethenyl-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 126968637
(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 13217485
[2-heptyl-4-(6-methoxyquinolin-4-yl)piperidin-1-yl]urea
CID 70203600
(3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 154575193
(5R)-5-(6-methoxyquinolin-4-yl)-3-[3-(methylamino)propyl]-1,3-oxazolidin-2-one
CID 68839809

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The IUPAC name of (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane (CID 135027298) is (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane.
What is the SMILES notation for (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The canonical SMILES for (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane is CC[C@]12CN3CCC1C[C@@H]3[C@H](c1ccnc3ccc(OC)cc13)O2.
What is the InChIKey of (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The InChIKey is VRRIKIVHRAFRBP-DPUNPDONSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-3-20-12-22-9-7-13(20)10-18(22)19(24-20)15-6-8-21-17-5-4-14(23-2)11-16(15)17/h4-6,8,11,13,18-19H,3,7,9-10,12H2,1-2H3/t13?,18-,19+,20+/m1/s1.
What are the key properties of (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
(3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane has a molecular weight of 324.42 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R)-3-ethyl-5-(6-methoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane is sourced from PubChem (CID 135027298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).