tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C38H45F2N5O6 — CID 175977178

About tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175977178) has the molecular formula C38H45F2N5O6 and a molecular weight of 705.80 g/mol. Its IUPAC name is tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• PubChem CID: 175977178
• Molecular Formula: C38H45F2N5O6
• Molecular Weight: 705.80 g/mol
• Exact Mass: 705.33
• IUPAC Name: tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CC5CN(C(=O)OC(C)(C)C)C6)nc4c3F)c12
• InChI: InChI=1S/C38H45F2N5O6/c1-7-25-28(39)10-9-22-13-24(50-21-48-6)14-26(29(22)25)31-30(40)32-27(16-41-31)33(44-12-8-11-37(5,47)18-44)43-34(42-32)49-20-38-15-23(38)17-45(19-38)35(46)51-36(2,3)4/h9-10,13-14,16,23,47H,7-8,11-12,15,17-21H2,1-6H3/t23?,37-,38?/m1/s1
• InChIKey: ZHBGDNXNUVDMHB-DWXYVIPZSA-N
• XLogP: 6.66
• TPSA: 119.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.80
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
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 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The IUPAC name of tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 175977178) is tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

What is the SMILES notation for tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The canonical SMILES for tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC56CC5CN(C(=O)OC(C)(C)C)C6)nc4c3F)c12.

What is the InChIKey of tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

The InChIKey is ZHBGDNXNUVDMHB-DWXYVIPZSA-N. The full InChI is InChI=1S/C38H45F2N5O6/c1-7-25-28(39)10-9-22-13-24(50-21-48-6)14-26(29(22)25)31-30(40)32-27(16-41-31)33(44-12-8-11-37(5,47)18-44)43-34(42-32)49-20-38-15-23(38)17-45(19-38)35(46)51-36(2,3)4/h9-10,13-14,16,23,47H,7-8,11-12,15,17-21H2,1-6H3/t23?,37-,38?/m1/s1.

What are the key properties of tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?

tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 705.80 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175977178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).