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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H36BrClF2N6O4 — CID 169315062

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-methoxyethenyl)-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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169315062) has the molecular formula C29H36BrClF2N6O4 and a molecular weight of 686.00 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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169315062
• Molecular Formula: C29H36BrClF2N6O4
• Molecular Weight: 686.00 g/mol
• Exact Mass: 684.16
• IUPAC Name: 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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COC=C[C@H]1[C@@H]2CC[C@H](CN1c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H36BrClF2N6O4/c1-28(2,3)43-27(40)39-17-6-7-19(39)18(8-11-41-4)38(14-17)25-20-22(21(33)24(31)35-23(20)30)34-26(36-25)42-15-29-9-5-10-37(29)13-16(32)12-29/h8,11,16-19H,5-7,9-10,12-15H2,1-4H3/t16-,17-,18+,19+,29+/m1/s1
• InChIKey: AKYKYSJGRBSZPA-JGPVOWOESA-N
• XLogP: 5.65
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.00
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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-methoxyethenyl)-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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169315062) 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-methoxyethenyl)-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-methoxyethenyl)-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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COC=C[C@H]1[C@@H]2CC[C@H](CN1c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Cl)nc(Br)c13)N2C(=O)OC(C)(C)C.

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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is AKYKYSJGRBSZPA-JGPVOWOESA-N. The full InChI is InChI=1S/C29H36BrClF2N6O4/c1-28(2,3)43-27(40)39-17-6-7-19(39)18(8-11-41-4)38(14-17)25-20-22(21(33)24(31)35-23(20)30)34-26(36-25)42-15-29-9-5-10-37(29)13-16(32)12-29/h8,11,16-19H,5-7,9-10,12-15H2,1-4H3/t16-,17-,18+,19+,29+/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-methoxyethenyl)-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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 686.00 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 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-methoxyethenyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169315062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).