tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C68H84FN11O9S — CID 169000825

About tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169000825) has the molecular formula C68H84FN11O9S and a molecular weight of 1250.55 g/mol. Its IUPAC name is tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169000825
• Molecular Formula: C68H84FN11O9S
• Molecular Weight: 1250.55 g/mol
• Exact Mass: 1249.62
• IUPAC Name: tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC5CCN(CC6CCN(c7cc([C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)C)on7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C68H84FN11O9S/c1-10-43-12-11-13-46-28-51(86-38-85-9)30-52(58(43)46)60-59(69)61-53(32-70-60)63(78-34-47-18-19-48(35-78)80(47)67(84)88-68(6,7)8)74-66(73-61)87-50-22-24-76(25-23-50)33-42-20-26-77(27-21-42)56-31-55(89-75-56)57(39(2)3)65(83)79-36-49(81)29-54(79)64(82)72-40(4)44-14-16-45(17-15-44)62-41(5)71-37-90-62/h11-17,28,30-32,37,39-40,42,47-50,54,57,81H,10,18-27,29,33-36,38H2,1-9H3,(H,72,82)/t40-,47?,48?,49+,54-,57+/m0/s1
• InChIKey: YFTOHIQKIUJZLV-HXLWTVQVSA-N
• XLogP: 10.88
• TPSA: 214.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.55
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169000825) is tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC5CCN(CC6CCN(c7cc([C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)C)on7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YFTOHIQKIUJZLV-HXLWTVQVSA-N. The full InChI is InChI=1S/C68H84FN11O9S/c1-10-43-12-11-13-46-28-51(86-38-85-9)30-52(58(43)46)60-59(69)61-53(32-70-60)63(78-34-47-18-19-48(35-78)80(47)67(84)88-68(6,7)8)74-66(73-61)87-50-22-24-76(25-23-50)33-42-20-26-77(27-21-42)56-31-55(89-75-56)57(39(2)3)65(83)79-36-49(81)29-54(79)64(82)72-40(4)44-14-16-45(17-15-44)62-41(5)71-37-90-62/h11-17,28,30-32,37,39-40,42,47-50,54,57,81H,10,18-27,29,33-36,38H2,1-9H3,(H,72,82)/t40-,47?,48?,49+,54-,57+/m0/s1.

What are the key properties of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1250.55 g/mol, XLogP of 10.88, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[1-[[1-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]methyl]piperidin-4-yl]oxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169000825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).