tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C40H52F2N6O5 — CID 163223406

About tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163223406) has the molecular formula C40H52F2N6O5 and a molecular weight of 734.89 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163223406
• Molecular Formula: C40H52F2N6O5
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.40
• IUPAC Name: tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C40H52F2N6O5/c1-6-30-32(42)11-8-25-16-29(52-24-50-5)17-34(35(25)30)45-15-12-31-33(22-45)43-37(51-23-40-13-7-14-47(40)19-26(41)18-40)44-36(31)46-20-27-9-10-28(21-46)48(27)38(49)53-39(2,3)4/h8,11,16-17,26-28H,6-7,9-10,12-15,18-24H2,1-5H3/t26-,27-,28+,40+/m1/s1
• InChIKey: PHFWENUBIDCYOD-LZIBKOKSSA-N
• XLogP: 6.42
• TPSA: 92.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163223406) is tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1c(F)ccc2cc(OCOC)cc(N3CCc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4N4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PHFWENUBIDCYOD-LZIBKOKSSA-N. The full InChI is InChI=1S/C40H52F2N6O5/c1-6-30-32(42)11-8-25-16-29(52-24-50-5)17-34(35(25)30)45-15-12-31-33(22-45)43-37(51-23-40-13-7-14-47(40)19-26(41)18-40)44-36(31)46-20-27-9-10-28(21-46)48(27)38(49)53-39(2,3)4/h8,11,16-17,26-28H,6-7,9-10,12-15,18-24H2,1-5H3/t26-,27-,28+,40+/m1/s1.

What are the key properties of tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 734.89 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163223406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).