lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate

C60H73FLiN7O9-2 — CID 176968311

About lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate

lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate (PubChem CID 176968311) has the molecular formula C60H73FLiN7O9-2 and a molecular weight of 1062.22 g/mol. Its IUPAC name is lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate
• PubChem CID: 176968311
• Molecular Formula: C60H73FLiN7O9-2
• Molecular Weight: 1062.22 g/mol
• Exact Mass: 1061.56
• IUPAC Name: lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)NCCOCCOc5c[c-]c(CCC([C-]=O)C(CCC(=O)NC)C(=O)CC)cc5)CC6)nc4c3CC)c12.[CH3-].[Li+]
• InChI: InChI=1S/C59H70FN7O9.CH3.Li/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;;/h1,9,12-13,15,18-20,22,34,41-42,46,72H,7-8,10-11,14,17,21,23-33,36-38H2,2-5H3,(H,61,70)(H,62,71);1H3;/q-2;-1;+1/t41?,42-,46?,58+,59-;;/m0../s1
• InChIKey: POTFLZPMALDQJP-BCQYESOLSA-N
• XLogP: 5.11
• TPSA: 194.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.22
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate?

The IUPAC name of lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate (CID 176968311) is lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate.

What is the SMILES notation for lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate?

The canonical SMILES for lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OC[C@@]56CCCN5[C@H](COC(=O)NCCOCCOc5c[c-]c(CCC([C-]=O)C(CCC(=O)NC)C(=O)CC)cc5)CC6)nc4c3CC)c12.[CH3-].[Li+].

What is the InChIKey of lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate?

The InChIKey is POTFLZPMALDQJP-BCQYESOLSA-N. The full InChI is InChI=1S/C59H70FN7O9.CH3.Li/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;;/h1,9,12-13,15,18-20,22,34,41-42,46,72H,7-8,10-11,14,17,21,23-33,36-38H2,2-5H3,(H,61,70)(H,62,71);1H3;/q-2;-1;+1/t41?,42-,46?,58+,59-;;/m0../s1.

What are the key properties of lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate?

lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate has a molecular weight of 1062.22 g/mol, XLogP of 5.11, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;carbanide;[(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-[7-(methylamino)-7-oxo-3-(oxomethyl)-4-propanoylheptyl]benzene-5-id-1-yl]oxyethoxy]ethyl]carbamate is sourced from PubChem (CID 176968311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).