tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C32H38F2N6O3 — CID 164521843

IUPACtert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccccc4F)ncc13)C2
InChIInChI=1S/C32H38F2N6O3/c1-31(2,3)43-30(41)40-20-10-11-21(40)18-38(17-20)28-23-16-35-26(22-8-4-5-9-24(22)33)25(34)27(23)36-29(37-28)42-19-32-12-6-14-39(32)15-7-13-32/h4-5,8-9,16,20-21H,6-7,10-15,17-19H2,1-3H3/t20-,21+
InChIKeyJMXDQYWBGHQLGI-OYRHEFFESA-N
MW592.69 g/mol
LogP5.57
Rot. Bonds5

About tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164521843) has the molecular formula C32H38F2N6O3 and a molecular weight of 592.69 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID164521843
Molecular FormulaC32H38F2N6O3
Molecular Weight592.69 g/mol
Exact Mass592.30
IUPAC Nametert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccccc4F)ncc13)C2
InChIInChI=1S/C32H38F2N6O3/c1-31(2,3)43-30(41)40-20-10-11-21(40)18-38(17-20)28-23-16-35-26(22-8-4-5-9-24(22)33)25(34)27(23)36-29(37-28)42-19-32-12-6-14-39(32)15-7-13-32/h4-5,8-9,16,20-21H,6-7,10-15,17-19H2,1-3H3/t20-,21+
InChIKeyJMXDQYWBGHQLGI-OYRHEFFESA-N
XLogP5.57
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164521843) is tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccccc4F)ncc13)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is JMXDQYWBGHQLGI-OYRHEFFESA-N. The full InChI is InChI=1S/C32H38F2N6O3/c1-31(2,3)43-30(41)40-20-10-11-21(40)18-38(17-20)28-23-16-35-26(22-8-4-5-9-24(22)33)25(34)27(23)36-29(37-28)42-19-32-12-6-14-39(32)15-7-13-32/h4-5,8-9,16,20-21H,6-7,10-15,17-19H2,1-3H3/t20-,21+.
What are the key properties of tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 592.69 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[8-fluoro-7-(2-fluorophenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164521843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).