tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C70H87FN14O8S — CID 169000062

About tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169000062) has the molecular formula C70H87FN14O8S and a molecular weight of 1303.62 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[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-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169000062
• Molecular Formula: C70H87FN14O8S
• Molecular Weight: 1303.62 g/mol
• Exact Mass: 1302.65
• IUPAC Name: tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCC(CN6CCN(c7cnc(C(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)(C)C)cn7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C70H87FN14O8S/c1-10-44-12-11-13-47-30-50(86)31-52(57(44)47)59-58(71)60-53(33-74-59)63(83-37-48-18-19-49(38-83)85(48)68(91)93-70(7,8)9)79-67(77-60)92-29-28-80-22-20-43(21-23-80)36-81-24-26-82(27-25-81)56-35-72-54(34-73-56)64(88)78-62(69(4,5)6)66(90)84-39-51(87)32-55(84)65(89)76-41(2)45-14-16-46(17-15-45)61-42(3)75-40-94-61/h11-17,30-31,33-35,40-41,43,48-49,51,55,62,86-87H,10,18-29,32,36-39H2,1-9H3,(H,76,89)(H,78,88)/t41-,48?,49?,51+,55-,62+/m0/s1
• InChIKey: PKUZFTVVGIOHFL-ASZMWVOQSA-N
• XLogP: 8.96
• TPSA: 248.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.62
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[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-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169000062) is tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[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-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[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-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCC(CN6CCN(c7cnc(C(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)(C)C)cn7)CC6)CC5)nc4c3F)c12.

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

The InChIKey is PKUZFTVVGIOHFL-ASZMWVOQSA-N. The full InChI is InChI=1S/C70H87FN14O8S/c1-10-44-12-11-13-47-30-50(86)31-52(57(44)47)59-58(71)60-53(33-74-59)63(83-37-48-18-19-49(38-83)85(48)68(91)93-70(7,8)9)79-67(77-60)92-29-28-80-22-20-43(21-23-80)36-81-24-26-82(27-25-81)56-35-72-54(34-73-56)64(88)78-62(69(4,5)6)66(90)84-39-51(87)32-55(84)65(89)76-41(2)45-14-16-46(17-15-45)61-42(3)75-40-94-61/h11-17,30-31,33-35,40-41,43,48-49,51,55,62,86-87H,10,18-29,32,36-39H2,1-9H3,(H,76,89)(H,78,88)/t41-,48?,49?,51+,55-,62+/m0/s1.

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

tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1303.62 g/mol, XLogP of 8.96, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169000062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).