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

C28H36BrClF2N6O4 — CID 169314966

IUPACtert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](CCO)N(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)C2
InChIInChI=1S/C28H36BrClF2N6O4/c1-27(2,3)42-26(40)38-16-5-6-18(38)17(7-10-39)37(13-16)24-19-21(20(32)23(30)34-22(19)29)33-25(35-24)41-14-28-8-4-9-36(28)12-15(31)11-28/h15-18,39H,4-14H2,1-3H3/t15-,16-,17+,18+,28+/m1/s1
InChIKeyFMUHZWZTHJXBKC-LIVNUALCSA-N
MW673.99 g/mol
LogP4.87
Rot. Bonds6

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

tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169314966) has the molecular formula C28H36BrClF2N6O4 and a molecular weight of 673.99 g/mol. Its IUPAC name is tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID169314966
Molecular FormulaC28H36BrClF2N6O4
Molecular Weight673.99 g/mol
Exact Mass672.16
IUPAC Nametert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](CCO)N(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)C2
InChIInChI=1S/C28H36BrClF2N6O4/c1-27(2,3)42-26(40)38-16-5-6-18(38)17(7-10-39)37(13-16)24-19-21(20(32)23(30)34-22(19)29)33-25(35-24)41-14-28-8-4-9-36(28)12-15(31)11-28/h15-18,39H,4-14H2,1-3H3/t15-,16-,17+,18+,28+/m1/s1
InChIKeyFMUHZWZTHJXBKC-LIVNUALCSA-N
XLogP4.87
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.99
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-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 (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169314966) is tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](CCO)N(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)C2.
What is the InChIKey of tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FMUHZWZTHJXBKC-LIVNUALCSA-N. The full InChI is InChI=1S/C28H36BrClF2N6O4/c1-27(2,3)42-26(40)38-16-5-6-18(38)17(7-10-39)37(13-16)24-19-21(20(32)23(30)34-22(19)29)33-25(35-24)41-14-28-8-4-9-36(28)12-15(31)11-28/h15-18,39H,4-14H2,1-3H3/t15-,16-,17+,18+,28+/m1/s1.
What are the key properties of tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 673.99 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,5R)-3-[5-bromo-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169314966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).