2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C47H57F3N6O7 — CID 171064120

About 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171064120) has the molecular formula C47H57F3N6O7 and a molecular weight of 875.00 g/mol. Its IUPAC name is 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171064120
• Molecular Formula: C47H57F3N6O7
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.42
• IUPAC Name: 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)C(C)(C)C)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)OC)nc(=O)[nH]c4c3F)c12.CC(C)(C)C=O.C[C@@]12CCCN1C[C@H](F)C2
• InChI: InChI=1S/C34H33F2N5O6.C8H14FN.C5H10O/c1-7-22-25(35)11-8-18-12-21(47-31(42)34(3,4)5)13-23(26(18)22)28-27(36)29-24(14-37-28)30(39-32(43)38-29)40-15-19-9-10-20(16-40)41(19)33(44)46-17(2)45-6;1-8-3-2-4-10(8)6-7(9)5-8;1-5(2,3)4-6/h1,8,11-14,17,19-20H,9-10,15-16H2,2-6H3,(H,38,39,43);7H,2-6H2,1H3;4H,1-3H3/t;7-,8+;/m.1./s1
• InChIKey: PQELWAIQFXVWTE-UOWNQRSKSA-N
• XLogP: 7.95
• TPSA: 147.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171064120) is 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1c(F)ccc2cc(OC(=O)C(C)(C)C)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)OC)nc(=O)[nH]c4c3F)c12.CC(C)(C)C=O.C[C@@]12CCCN1C[C@H](F)C2.

What is the InChIKey of 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PQELWAIQFXVWTE-UOWNQRSKSA-N. The full InChI is InChI=1S/C34H33F2N5O6.C8H14FN.C5H10O/c1-7-22-25(35)11-8-18-12-21(47-31(42)34(3,4)5)13-23(26(18)22)28-27(36)29-24(14-37-28)30(39-32(43)38-29)40-15-19-9-10-20(16-40)41(19)33(44)46-17(2)45-6;1-8-3-2-4-10(8)6-7(9)5-8;1-5(2,3)4-6/h1,8,11-14,17,19-20H,9-10,15-16H2,2-6H3,(H,38,39,43);7H,2-6H2,1H3;4H,1-3H3/t;7-,8+;/m.1./s1.

What are the key properties of 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 875.00 g/mol, XLogP of 7.95, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171064120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).