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

C26H28N2O2 — CID 134948777

IUPAC(3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
SMILESCC[C@]12CN3CCC1C[C@@H]3[C@H](c1ccnc3ccc(OCc4ccccc4)cc13)O2
InChIInChI=1S/C26H28N2O2/c1-2-26-17-28-13-11-19(26)14-24(28)25(30-26)21-10-12-27-23-9-8-20(15-22(21)23)29-16-18-6-4-3-5-7-18/h3-10,12,15,19,24-25H,2,11,13-14,16-17H2,1H3/t19?,24-,25+,26+/m1/s1
InChIKeyAZOBTHGTEZFXDI-KDJXYMEUSA-N
MW400.52 g/mol
LogP5.13
Rot. Bonds5

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

(3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane (PubChem CID 134948777) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane.

Molecular Properties

Compound Name(3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
PubChem CID134948777
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
SMILESCC[C@]12CN3CCC1C[C@@H]3[C@H](c1ccnc3ccc(OCc4ccccc4)cc13)O2
InChIInChI=1S/C26H28N2O2/c1-2-26-17-28-13-11-19(26)14-24(28)25(30-26)21-10-12-27-23-9-8-20(15-22(21)23)29-16-18-6-4-3-5-7-18/h3-10,12,15,19,24-25H,2,11,13-14,16-17H2,1H3/t19?,24-,25+,26+/m1/s1
InChIKeyAZOBTHGTEZFXDI-KDJXYMEUSA-N
XLogP5.13
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(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
4-chloro-6-phenylmethoxyquinoline
CID 23078431
(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
2-ethyl-6-phenylmethoxyquinolin-4-amine
CID 62204129
4-chloro-6-phenylmethoxyquinolin-3-amine
CID 102614162
3,3-dimethyl-1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-amine
CID 120776218
3,4-dichloro-6-phenylmethoxyquinoline
CID 114759785
2-methyl-5-phenylmethoxyindazole-3-carboxylic acid
CID 170357791
cis-(1R,2S)-1-ethyl-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 90212958

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The IUPAC name of (3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane (CID 134948777) is (3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-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-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The canonical SMILES for (3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane is CC[C@]12CN3CCC1C[C@@H]3[C@H](c1ccnc3ccc(OCc4ccccc4)cc13)O2.
What is the InChIKey of (3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The InChIKey is AZOBTHGTEZFXDI-KDJXYMEUSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-2-26-17-28-13-11-19(26)14-24(28)25(30-26)21-10-12-27-23-9-8-20(15-22(21)23)29-16-18-6-4-3-5-7-18/h3-10,12,15,19,24-25H,2,11,13-14,16-17H2,1H3/t19?,24-,25+,26+/m1/s1.
What are the key properties of (3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
(3R,5S,6R)-3-ethyl-5-(6-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane has a molecular weight of 400.52 g/mol, XLogP of 5.13, 5 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-phenylmethoxyquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane is sourced from PubChem (CID 134948777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).