[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate

C37H46FN7O4 — CID 170197685

About [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate

[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate (PubChem CID 170197685) has the molecular formula C37H46FN7O4 and a molecular weight of 671.82 g/mol. Its IUPAC name is [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate
• PubChem CID: 170197685
• Molecular Formula: C37H46FN7O4
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.36
• IUPAC Name: [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate
• SMILES: C=N/C(=C(/F)c1nc(OCC23CCCN2[C@@H](COC(=O)NC)CC3)nc(N2CC3CCC(C2)N3)c1C)c1cc(O)cc2cccc(CC)c12
• InChI: InChI=1S/C37H46FN7O4/c1-5-23-8-6-9-24-16-28(46)17-29(30(23)24)33(39-3)31(38)32-22(2)34(44-18-25-10-11-26(19-44)41-25)43-35(42-32)49-21-37-13-7-15-45(37)27(12-14-37)20-48-36(47)40-4/h6,8-9,16-17,25-27,41,46H,3,5,7,10-15,18-21H2,1-2,4H3,(H,40,47)/b33-31+/t25?,26?,27-,37?/m1/s1
• InChIKey: OFMZLTQDEYVSDX-KKUQAPPYSA-N
• XLogP: 5.37
• TPSA: 124.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate?

The IUPAC name of [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate (CID 170197685) is [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate.

What is the SMILES notation for [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate?

The canonical SMILES for [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate is C=N/C(=C(/F)c1nc(OCC23CCCN2[C@@H](COC(=O)NC)CC3)nc(N2CC3CCC(C2)N3)c1C)c1cc(O)cc2cccc(CC)c12.

What is the InChIKey of [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate?

The InChIKey is OFMZLTQDEYVSDX-KKUQAPPYSA-N. The full InChI is InChI=1S/C37H46FN7O4/c1-5-23-8-6-9-24-16-28(46)17-29(30(23)24)33(39-3)31(38)32-22(2)34(44-18-25-10-11-26(19-44)41-25)43-35(42-32)49-21-37-13-7-15-45(37)27(12-14-37)20-48-36(47)40-4/h6,8-9,16-17,25-27,41,46H,3,5,7,10-15,18-21H2,1-2,4H3,(H,40,47)/b33-31+/t25?,26?,27-,37?/m1/s1.

What are the key properties of [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate?

[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate has a molecular weight of 671.82 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[(E)-2-(8-ethyl-3-hydroxynaphthalen-1-yl)-1-fluoro-2-(methylideneamino)ethenyl]-5-methylpyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate is sourced from PubChem (CID 170197685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).