3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

C37H46FN5O — CID 156645638

IUPAC3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESC=Cc1c(/C(F)=C(\C)c2cccc3cccc(CC(C)C)c23)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2
InChIInChI=1S/C37H46FN5O/c1-5-30-34(33(38)25(4)31-13-7-11-26-10-6-12-27(32(26)31)20-24(2)3)40-36(44-23-37-16-8-18-43(37)19-9-17-37)41-35(30)42-21-28-14-15-29(22-42)39-28/h5-7,10-13,24,28-29,39H,1,8-9,14-23H2,2-4H3/b33-25-
InChIKeyJZCSBJJJNVPSIL-IVQJCJPDSA-N
MW595.81 g/mol
LogP7.28
Rot. Bonds9

About 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane

3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 156645638) has the molecular formula C37H46FN5O and a molecular weight of 595.81 g/mol. Its IUPAC name is 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID156645638
Molecular FormulaC37H46FN5O
Molecular Weight595.81 g/mol
Exact Mass595.37
IUPAC Name3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESC=Cc1c(/C(F)=C(\C)c2cccc3cccc(CC(C)C)c23)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2
InChIInChI=1S/C37H46FN5O/c1-5-30-34(33(38)25(4)31-13-7-11-26-10-6-12-27(32(26)31)20-24(2)3)40-36(44-23-37-16-8-18-43(37)19-9-17-37)41-35(30)42-21-28-14-15-29(22-42)39-28/h5-7,10-13,24,28-29,39H,1,8-9,14-23H2,2-4H3/b33-25-
InChIKeyJZCSBJJJNVPSIL-IVQJCJPDSA-N
XLogP7.28
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.81
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane with MolForge

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Related Compounds

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine
CID 162369735
US11453683, Example 179
CID 156124706
US11453683, Example 281
CID 156125086
US11453683, Example 189
CID 156125087
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521255
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521436
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-naphthalen-1-ylpyrido[4,3-d]pyrimidine
CID 164521761
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521791
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521825
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166625303
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166632182
US11453683, Example 426
CID 156124749

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane (CID 156645638) is 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is C=Cc1c(/C(F)=C(\C)c2cccc3cccc(CC(C)C)c23)nc(OCC23CCCN2CCC3)nc1N1CC2CCC(C1)N2.
What is the InChIKey of 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is JZCSBJJJNVPSIL-IVQJCJPDSA-N. The full InChI is InChI=1S/C37H46FN5O/c1-5-30-34(33(38)25(4)31-13-7-11-26-10-6-12-27(32(26)31)20-24(2)3)40-36(44-23-37-16-8-18-43(37)19-9-17-37)41-35(30)42-21-28-14-15-29(22-42)39-28/h5-7,10-13,24,28-29,39H,1,8-9,14-23H2,2-4H3/b33-25-.
What are the key properties of 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane?
3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 595.81 g/mol, XLogP of 7.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethenyl-6-[(Z)-1-fluoro-2-[8-(2-methylpropyl)naphthalen-1-yl]prop-1-enyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 156645638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).