[(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate

C59H72FN7O9 — CID 176968312

About [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate

[(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate (PubChem CID 176968312) has the molecular formula C59H72FN7O9 and a molecular weight of 1042.26 g/mol. Its IUPAC name is [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate
• PubChem CID: 176968312
• Molecular Formula: C59H72FN7O9
• Molecular Weight: 1042.26 g/mol
• Exact Mass: 1041.54
• IUPAC Name: [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)NCCOCCOc5ccc(CCC(C=O)C(CCC(=O)NC)C(=O)CC)cc5)CC6)nc4c3CC)c12
• InChI: InChI=1S/C59H72FN7O9/c1-6-44-49(60)22-18-40-12-9-13-47(52(40)44)53-45(7-2)54-48(34-63-53)55(66-29-10-25-58(4,72)37-66)65-56(64-54)76-38-59-26-11-30-67(59)42(24-27-59)36-75-57(71)62-28-31-73-32-33-74-43-19-15-39(16-20-43)14-17-41(35-68)46(50(69)8-3)21-23-51(70)61-5/h1,9,12-13,15-16,18-20,22,34-35,41-42,46,72H,7-8,10-11,14,17,21,23-33,36-38H2,2-5H3,(H,61,70)(H,62,71)/t41?,42-,46?,58+,59-/m0/s1
• InChIKey: CZQZAPPHJFPFQW-OMXTVDBNSA-N
• XLogP: 7.95
• TPSA: 194.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.26
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate (CID 176968312) is [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)NCCOCCOc5ccc(CCC(C=O)C(CCC(=O)NC)C(=O)CC)cc5)CC6)nc4c3CC)c12.

What is the InChIKey of [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate?

The InChIKey is CZQZAPPHJFPFQW-OMXTVDBNSA-N. The full InChI is InChI=1S/C59H72FN7O9/c1-6-44-49(60)22-18-40-12-9-13-47(52(40)44)53-45(7-2)54-48(34-63-53)55(66-29-10-25-58(4,72)37-66)65-56(64-54)76-38-59-26-11-30-67(59)42(24-27-59)36-75-57(71)62-28-31-73-32-33-74-43-19-15-39(16-20-43)14-17-41(35-68)46(50(69)8-3)21-23-51(70)61-5/h1,9,12-13,15-16,18-20,22,34-35,41-42,46,72H,7-8,10-11,14,17,21,23-33,36-38H2,2-5H3,(H,61,70)(H,62,71)/t41?,42-,46?,58+,59-/m0/s1.

What are the key properties of [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate?

[(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate has a molecular weight of 1042.26 g/mol, XLogP of 7.95, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[2-[2-[4-[3-formyl-7-(methylamino)-7-oxo-4-propanoylheptyl]phenoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 176968312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).