(1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C30H32N2O2 — CID 102326566

IUPAC(1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H]1O[C@H]2C[C@]1(c1cccc3ccccc13)c1cc(OC)ccc1N2
InChIInChI=1S/C30H32N2O2/c1-3-19-18-32-14-13-21(19)15-27(32)29-30(24-10-6-8-20-7-4-5-9-23(20)24)17-28(34-29)31-26-12-11-22(33-2)16-25(26)30/h3-12,16,19,21,27-29,31H,1,13-15,17-18H2,2H3/t19-,21-,27+,28-,29-,30-/m0/s1
InChIKeyMIVJGSAJVBIIHT-OUVGPXMUSA-N
MW452.60 g/mol
LogP5.57
Rot. Bonds4

About (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 102326566) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID102326566
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name(1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H]1O[C@H]2C[C@]1(c1cccc3ccccc13)c1cc(OC)ccc1N2
InChIInChI=1S/C30H32N2O2/c1-3-19-18-32-14-13-21(19)15-27(32)29-30(24-10-6-8-20-7-4-5-9-23(20)24)17-28(34-29)31-26-12-11-22(33-2)16-25(26)30/h3-12,16,19,21,27-29,31H,1,13-15,17-18H2,2H3/t19-,21-,27+,28-,29-,30-/m0/s1
InChIKeyMIVJGSAJVBIIHT-OUVGPXMUSA-N
XLogP5.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 102326566) is (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H]1O[C@H]2C[C@]1(c1cccc3ccccc13)c1cc(OC)ccc1N2.
What is the InChIKey of (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is MIVJGSAJVBIIHT-OUVGPXMUSA-N. The full InChI is InChI=1S/C30H32N2O2/c1-3-19-18-32-14-13-21(19)15-27(32)29-30(24-10-6-8-20-7-4-5-9-23(20)24)17-28(34-29)31-26-12-11-22(33-2)16-25(26)30/h3-12,16,19,21,27-29,31H,1,13-15,17-18H2,2H3/t19-,21-,27+,28-,29-,30-/m0/s1.
What are the key properties of (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 452.60 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11R)-11-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-4-methoxy-1-naphthalen-1-yl-10-oxa-8-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 102326566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).