tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C43H49FN6O5 — CID 166095812

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

tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166095812) has the molecular formula C43H49FN6O5 and a molecular weight of 748.90 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166095812
• Molecular Formula: C43H49FN6O5
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.37
• IUPAC Name: tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CC(=C(C)C)C6)nc4c3F)c12
• InChI: InChI=1S/C43H49FN6O5/c1-8-27-11-9-12-28-17-32(54-25-52-7)18-33(35(27)28)37-36(44)38-34(20-45-37)39(48-22-30-13-14-31(23-48)50(30)41(51)55-42(4,5)6)47-40(46-38)53-24-43-15-10-16-49(43)21-29(19-43)26(2)3/h1,9,11-12,17-18,20,30-31H,10,13-16,19,21-25H2,2-7H3/t30-,31+,43?
• InChIKey: SBYAEFSAIJBNFS-NVQOGHTPSA-N
• XLogP: 7.49
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.90
LogP ≤ 5	7.49
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]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-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166095812) is tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]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-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]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-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCC56CCCN5CC(=C(C)C)C6)nc4c3F)c12.

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

The InChIKey is SBYAEFSAIJBNFS-NVQOGHTPSA-N. The full InChI is InChI=1S/C43H49FN6O5/c1-8-27-11-9-12-28-17-32(54-25-52-7)18-33(35(27)28)37-36(44)38-34(20-45-37)39(48-22-30-13-14-31(23-48)50(30)41(51)55-42(4,5)6)47-40(46-38)53-24-43-15-10-16-49(43)21-29(19-43)26(2)3/h1,9,11-12,17-18,20,30-31H,10,13-16,19,21-25H2,2-7H3/t30-,31+,43?.

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

tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 748.90 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[(6-propan-2-ylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166095812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).