[(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate

C39H53N5O3 — CID 163222988

About [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate

[(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate (PubChem CID 163222988) has the molecular formula C39H53N5O3 and a molecular weight of 639.89 g/mol. Its IUPAC name is [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate
• PubChem CID: 163222988
• Molecular Formula: C39H53N5O3
• Molecular Weight: 639.89 g/mol
• Exact Mass: 639.41
• IUPAC Name: [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate
• SMILES: C/C=C(/N=C(\C1=C(C)CN(c2cccc3cccc(CC)c23)CC1)N1CC2CCC(C1)N2)OCC12CCCN1[C@@H](COC(C)=O)CC2
• InChI: InChI=1S/C39H53N5O3/c1-5-29-10-7-11-30-12-8-13-35(37(29)30)42-21-17-34(27(3)22-42)38(43-23-31-14-15-32(24-43)40-31)41-36(6-2)47-26-39-18-9-20-44(39)33(16-19-39)25-46-28(4)45/h6-8,10-13,31-33,40H,5,9,14-26H2,1-4H3/b36-6-,41-38+/t31?,32?,33-,39?/m1/s1
• InChIKey: JFBBFKXGDCEUML-NBCNQGMKSA-N
• XLogP: 6.20
• TPSA: 69.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.89
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate?

The IUPAC name of [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate (CID 163222988) is [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate.

What is the SMILES notation for [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate?

The canonical SMILES for [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate is C/C=C(/N=C(\C1=C(C)CN(c2cccc3cccc(CC)c23)CC1)N1CC2CCC(C1)N2)OCC12CCCN1[C@@H](COC(C)=O)CC2.

What is the InChIKey of [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate?

The InChIKey is JFBBFKXGDCEUML-NBCNQGMKSA-N. The full InChI is InChI=1S/C39H53N5O3/c1-5-29-10-7-11-30-12-8-13-35(37(29)30)42-21-17-34(27(3)22-42)38(43-23-31-14-15-32(24-43)40-31)41-36(6-2)47-26-39-18-9-20-44(39)33(16-19-39)25-46-28(4)45/h6-8,10-13,31-33,40H,5,9,14-26H2,1-4H3/b36-6-,41-38+/t31?,32?,33-,39?/m1/s1.

What are the key properties of [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate?

[(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate has a molecular weight of 639.89 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-8-[[(Z)-1-[(E)-[3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]methylidene]amino]prop-1-enoxy]methyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl acetate is sourced from PubChem (CID 163222988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).