[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate

C68H83F2N11O7S — CID 170279023

About [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate

[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate (PubChem CID 170279023) has the molecular formula C68H83F2N11O7S and a molecular weight of 1236.54 g/mol. Its IUPAC name is [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate
• PubChem CID: 170279023
• Molecular Formula: C68H83F2N11O7S
• Molecular Weight: 1236.54 g/mol
• Exact Mass: 1235.62
• IUPAC Name: [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5[C@@H](COC(=O)NCCCCCCCCCC(=O)NC(C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c7scnc7C)cc5)C(C)(C)C)CC6)nc4c3F)c12
• InChI: InChI=1S/C68H83F2N11O7S/c1-7-50-53(69)26-23-45-33-49(82)34-51(56(45)50)58-57(70)59-52(35-72-58)62(79-36-46-24-25-47(37-79)75-46)78-65(77-59)88-39-68-28-16-32-81(68)48(27-29-68)38-87-66(86)71-30-14-12-10-8-9-11-13-18-55(83)76-61(67(4,5)6)64(85)80-31-15-17-54(80)63(84)74-41(2)43-19-21-44(22-20-43)60-42(3)73-40-89-60/h1,19-23,26,33-35,40-41,46-48,54,61,75,82H,8-18,24-25,27-32,36-39H2,2-6H3,(H,71,86)(H,74,84)(H,76,83)/t41-,46?,47?,48+,54-,61?,68?/m0/s1
• InChIKey: VCEJYVOZLNSXAU-BXVHONHESA-N
• XLogP: 10.80
• TPSA: 216.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.54
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate?

The IUPAC name of [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate (CID 170279023) is [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate.

What is the SMILES notation for [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate?

The canonical SMILES for [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5[C@@H](COC(=O)NCCCCCCCCCC(=O)NC(C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)c5ccc(-c7scnc7C)cc5)C(C)(C)C)CC6)nc4c3F)c12.

What is the InChIKey of [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate?

The InChIKey is VCEJYVOZLNSXAU-BXVHONHESA-N. The full InChI is InChI=1S/C68H83F2N11O7S/c1-7-50-53(69)26-23-45-33-49(82)34-51(56(45)50)58-57(70)59-52(35-72-58)62(79-36-46-24-25-47(37-79)75-46)78-65(77-59)88-39-68-28-16-32-81(68)48(27-29-68)38-87-66(86)71-30-14-12-10-8-9-11-13-18-55(83)76-61(67(4,5)6)64(85)80-31-15-17-54(80)63(84)74-41(2)43-19-21-44(22-20-43)60-42(3)73-40-89-60/h1,19-23,26,33-35,40-41,46-48,54,61,75,82H,8-18,24-25,27-32,36-39H2,2-6H3,(H,71,86)(H,74,84)(H,76,83)/t41-,46?,47?,48+,54-,61?,68?/m0/s1.

What are the key properties of [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate?

[(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate has a molecular weight of 1236.54 g/mol, XLogP of 10.80, 23 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[10-[[3,3-dimethyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-10-oxodecyl]carbamate is sourced from PubChem (CID 170279023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).