(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

C32H36N4O5 — CID 53461739

IUPAC(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESC=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyYHRUERMOPBDCFD-UHFFFAOYSA-N
MW556.66 g/mol
LogP3.87
Rot. Bonds6

About (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 53461739) has the molecular formula C32H36N4O5 and a molecular weight of 556.66 g/mol. Its IUPAC name is (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID53461739
Molecular FormulaC32H36N4O5
Molecular Weight556.66 g/mol
Exact Mass556.27
IUPAC Name(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
SMILESC=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyYHRUERMOPBDCFD-UHFFFAOYSA-N
XLogP3.87
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione (CID 53461739) is (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione is C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YHRUERMOPBDCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C12H12N2O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17).
What are the key properties of (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione?
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 556.66 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 53461739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).