tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate

C41H44F3N7O5 — CID 171792729

About tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate (PubChem CID 171792729) has the molecular formula C41H44F3N7O5 and a molecular weight of 771.84 g/mol. Its IUPAC name is tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate
• PubChem CID: 171792729
• Molecular Formula: C41H44F3N7O5
• Molecular Weight: 771.84 g/mol
• Exact Mass: 771.34
• IUPAC Name: tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCN(C(=O)OC(C)(C)C)CC5)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C41H44F3N7O5/c1-7-27-30(43)10-9-24-17-26(55-23-53-6)18-28(31(24)27)32-34(44)36-33(29-21-48(5)47-35(29)32)37(49-13-15-50(16-14-49)39(52)56-40(2,3)4)46-38(45-36)54-22-41-11-8-12-51(41)20-25(42)19-41/h1,9-10,17-18,21,25H,8,11-16,19-20,22-23H2,2-6H3/t25-,41+/m1/s1
• InChIKey: PAOVJRNXMQPCMJ-VMEJMMDRSA-N
• XLogP: 6.59
• TPSA: 107.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.84
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
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 tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate (CID 171792729) is tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate is C#Cc1c(F)ccc2cc(OCOC)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCN(C(=O)OC(C)(C)C)CC5)c4c4cn(C)nc34)c12.

What is the InChIKey of tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate?

The InChIKey is PAOVJRNXMQPCMJ-VMEJMMDRSA-N. The full InChI is InChI=1S/C41H44F3N7O5/c1-7-27-30(43)10-9-24-17-26(55-23-53-6)18-28(31(24)27)32-34(44)36-33(29-21-48(5)47-35(29)32)37(49-13-15-50(16-14-49)39(52)56-40(2,3)4)46-38(45-36)54-22-41-11-8-12-51(41)20-25(42)19-41/h1,9-10,17-18,21,25H,8,11-16,19-20,22-23H2,2-6H3/t25-,41+/m1/s1.

What are the key properties of tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate has a molecular weight of 771.84 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-5-fluoro-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-9-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171792729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).