[2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C45H53F2N6O9P — CID 171064059

About [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 171064059) has the molecular formula C45H53F2N6O9P and a molecular weight of 890.92 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 171064059
• Molecular Formula: C45H53F2N6O9P
• Molecular Weight: 890.92 g/mol
• Exact Mass: 890.36
• IUPAC Name: [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C45H53F2N6O9P/c1-8-27-11-9-12-28-17-32(54)18-33(35(27)28)37-36(47)38-34(20-48-37)39(50-42(49-38)58-24-45-15-10-16-52(45)21-29(46)19-45)51-22-30-13-14-31(23-51)53(30)63(57,61-25-59-40(55)43(2,3)4)62-26-60-41(56)44(5,6)7/h1,9,11-12,17-18,20,29-31,54H,10,13-16,19,21-26H2,2-7H3/t29?,30?,31?,45-/m0/s1
• InChIKey: KMYCUTPADNGWNG-XQBQONMFSA-N
• XLogP: 7.51
• TPSA: 165.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.92
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 171064059) is [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is KMYCUTPADNGWNG-XQBQONMFSA-N. The full InChI is InChI=1S/C45H53F2N6O9P/c1-8-27-11-9-12-28-17-32(54)18-33(35(27)28)37-36(47)38-34(20-48-37)39(50-42(49-38)58-24-45-15-10-16-52(45)21-29(46)19-45)51-22-30-13-14-31(23-51)53(30)63(57,61-25-59-40(55)43(2,3)4)62-26-60-41(56)44(5,6)7/h1,9,11-12,17-18,20,29-31,54H,10,13-16,19,21-26H2,2-7H3/t29?,30?,31?,45-/m0/s1.

What are the key properties of [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 890.92 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxymethoxy-[3-[7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(8S)-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]octan-8-yl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 171064059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).