2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C39H40F2N6O6 — CID 171064149

About 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171064149) has the molecular formula C39H40F2N6O6 and a molecular weight of 726.78 g/mol. Its IUPAC name is 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171064149
• Molecular Formula: C39H40F2N6O6
• Molecular Weight: 726.78 g/mol
• Exact Mass: 726.30
• IUPAC Name: 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OCOC(=O)C(C)C)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H40F2N6O6/c1-4-23-7-5-8-24-13-28(48)14-29(31(23)24)33-32(41)34-30(16-42-33)35(44-37(43-34)51-20-39-11-6-12-46(39)17-25(40)15-39)45-18-26-9-10-27(19-45)47(26)38(50)53-21-52-36(49)22(2)3/h1,5,7-8,13-14,16,22,25-27,48H,6,9-12,15,17-21H2,2-3H3/t25-,26?,27?,39?/m1/s1
• InChIKey: MUIGGCVIEVYSAA-KVXRDUMZSA-N
• XLogP: 5.57
• TPSA: 130.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.78
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171064149) is 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-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 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OCOC(=O)C(C)C)nc(OCC56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is MUIGGCVIEVYSAA-KVXRDUMZSA-N. The full InChI is InChI=1S/C39H40F2N6O6/c1-4-23-7-5-8-24-13-28(48)14-29(31(23)24)33-32(41)34-30(16-42-33)35(44-37(43-34)51-20-39-11-6-12-46(39)17-25(40)15-39)45-18-26-9-10-27(19-45)47(26)38(50)53-21-52-36(49)22(2)3/h1,5,7-8,13-14,16,22,25-27,48H,6,9-12,15,17-21H2,2-3H3/t25-,26?,27?,39?/m1/s1.

What are the key properties of 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 726.78 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropanoyloxymethyl 3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171064149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).