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

C25H26N2O — CID 134941112

IUPAC(5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
SMILESCCC12CN3CCC1CC3[C@H](c1ccnc3ccc(-c4ccccc4)cc13)O2
InChIInChI=1S/C25H26N2O/c1-2-25-16-27-13-11-19(25)15-23(27)24(28-25)20-10-12-26-22-9-8-18(14-21(20)22)17-6-4-3-5-7-17/h3-10,12,14,19,23-24H,2,11,13,15-16H2,1H3/t19?,23?,24-,25?/m0/s1
InChIKeyHVWFLQBEYHRBOJ-KIGUFTPJSA-N
MW370.50 g/mol
LogP5.22
Rot. Bonds3

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

(5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane (PubChem CID 134941112) has the molecular formula C25H26N2O and a molecular weight of 370.50 g/mol. Its IUPAC name is (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane.

Molecular Properties

Compound Name(5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
PubChem CID134941112
Molecular FormulaC25H26N2O
Molecular Weight370.50 g/mol
Exact Mass370.20
IUPAC Name(5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane
SMILESCCC12CN3CCC1CC3[C@H](c1ccnc3ccc(-c4ccccc4)cc13)O2
InChIInChI=1S/C25H26N2O/c1-2-25-16-27-13-11-19(25)15-23(27)24(28-25)20-10-12-26-22-9-8-18(14-21(20)22)17-6-4-3-5-7-17/h3-10,12,14,19,23-24H,2,11,13,15-16H2,1H3/t19?,23?,24-,25?/m0/s1
InChIKeyHVWFLQBEYHRBOJ-KIGUFTPJSA-N
XLogP5.22
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The IUPAC name of (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane (CID 134941112) is (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane.
What is the SMILES notation for (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The canonical SMILES for (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane is CCC12CN3CCC1CC3[C@H](c1ccnc3ccc(-c4ccccc4)cc13)O2.
What is the InChIKey of (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
The InChIKey is HVWFLQBEYHRBOJ-KIGUFTPJSA-N. The full InChI is InChI=1S/C25H26N2O/c1-2-25-16-27-13-11-19(25)15-23(27)24(28-25)20-10-12-26-22-9-8-18(14-21(20)22)17-6-4-3-5-7-17/h3-10,12,14,19,23-24H,2,11,13,15-16H2,1H3/t19?,23?,24-,25?/m0/s1.
What are the key properties of (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane?
(5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane has a molecular weight of 370.50 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-5-(6-phenylquinolin-4-yl)-4-oxa-1-azatricyclo[4.4.0.03,8]decane is sourced from PubChem (CID 134941112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).