(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine

C35H49N5O — CID 163222892

About (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine

(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine (PubChem CID 163222892) has the molecular formula C35H49N5O and a molecular weight of 555.81 g/mol. Its IUPAC name is (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine.

Molecular Properties

• Compound Name: (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine
• PubChem CID: 163222892
• Molecular Formula: C35H49N5O
• Molecular Weight: 555.81 g/mol
• Exact Mass: 555.39
• IUPAC Name: (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine
• SMILES: CCc1cccc2cccc(N3CCC(/C(=N\C(C)OCC45CCCN4CCC5)N4CC5CCC(C4)N5)=C(C)C3)c12
• InChI: InChI=1S/C35H49N5O/c1-4-27-9-5-10-28-11-6-12-32(33(27)28)38-20-15-31(25(2)21-38)34(39-22-29-13-14-30(23-39)37-29)36-26(3)41-24-35-16-7-18-40(35)19-8-17-35/h5-6,9-12,26,29-30,37H,4,7-8,13-24H2,1-3H3/b36-34+
• InChIKey: AUTHUNHJDMBEGA-JMUUFCRMSA-N
• XLogP: 5.75
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.81
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine?

The IUPAC name of (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine (CID 163222892) is (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine.

What is the SMILES notation for (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine?

The canonical SMILES for (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine is CCc1cccc2cccc(N3CCC(/C(=N\C(C)OCC45CCCN4CCC5)N4CC5CCC(C4)N5)=C(C)C3)c12.

What is the InChIKey of (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine?

The InChIKey is AUTHUNHJDMBEGA-JMUUFCRMSA-N. The full InChI is InChI=1S/C35H49N5O/c1-4-27-9-5-10-28-11-6-12-32(33(27)28)38-20-15-31(25(2)21-38)34(39-22-29-13-14-30(23-39)37-29)36-26(3)41-24-35-16-7-18-40(35)19-8-17-35/h5-6,9-12,26,29-30,37H,4,7-8,13-24H2,1-3H3/b36-34+.

What are the key properties of (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine?

(E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine has a molecular weight of 555.81 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)ethyl]methanimine is sourced from PubChem (CID 163222892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).