(3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane

C29H31NO — CID 121506

IUPAC(1R,5S)-8-benzyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane
SMILESC1C[C@H]2CC(C[C@@H]1N2CC3=CC=CC=C3)OC4C5=CC=CC=C5CCC6=CC=CC=C46
InChIInChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/t24-,25+,26?
InChIKeyDZOFIEFQFCWGIY-IQCGEYIDSA-N
MW409.60 g/mol
LogP6.30
Rot. Bonds4

About (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane

(3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane (PubChem CID 121506) has the molecular formula C29H31NO and a molecular weight of 409.60 g/mol. Its IUPAC name is (1R,5S)-8-benzyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane
PubChem CID121506
Molecular FormulaC29H31NO
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC Name(1R,5S)-8-benzyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane
SMILESC1C[C@H]2CC(C[C@@H]1N2CC3=CC=CC=C3)OC4C5=CC=CC=C5CCC6=CC=CC=C46
InChIInChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/t24-,25+,26?
InChIKeyDZOFIEFQFCWGIY-IQCGEYIDSA-N
XLogP6.30
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity547

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.60
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane?
The IUPAC name of (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane (CID 121506) is (1R,5S)-8-benzyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane?
The canonical SMILES for (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane is C1C[C@H]2CC(C[C@@H]1N2CC3=CC=CC=C3)OC4C5=CC=CC=C5CCC6=CC=CC=C46.
What is the InChIKey of (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane?
The InChIKey is DZOFIEFQFCWGIY-IQCGEYIDSA-N. The full InChI is InChI=1S/C29H31NO/c1-2-8-21(9-3-1)20-30-24-16-17-25(30)19-26(18-24)31-29-27-12-6-4-10-22(27)14-15-23-11-5-7-13-28(23)29/h1-13,24-26,29H,14-20H2/t24-,25+,26?.
What are the key properties of (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane?
(3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane has a molecular weight of 409.60 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-Endo,8-Anti)-8-Benzyl-3-(10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-5-Yloxy)-8-Azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 121506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).