tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C72H92FN11O8S — CID 176689012

About tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 176689012) has the molecular formula C72H92FN11O8S and a molecular weight of 1290.66 g/mol. Its IUPAC name is tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 176689012
• Molecular Formula: C72H92FN11O8S
• Molecular Weight: 1290.66 g/mol
• Exact Mass: 1289.68
• IUPAC Name: tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC5(CN6CCC(CC7CN(c8cc(C(C)C(C)C)on8)C7)CC6)CC5)nc4c3F)c12.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C=O)cc1
• InChI: InChI=1S/C54H71FN8O6.C18H21N3O2S/c1-9-37-11-10-12-38-22-41(67-32-65-8)23-42(46(37)38)48-47(55)49-43(25-56-48)50(62-28-39-13-14-40(29-62)63(39)52(64)68-53(5,6)7)58-51(57-49)66-31-54(17-18-54)30-60-19-15-35(16-20-60)21-36-26-61(27-36)45-24-44(69-59-45)34(4)33(2)3;1-12(20-18(23)16-4-3-9-21(16)11-22)14-5-7-15(8-6-14)17-13(2)19-10-24-17/h10-12,22-25,33-36,39-40H,9,13-21,26-32H2,1-8H3;5-8,10-12,16H,3-4,9H2,1-2H3,(H,20,23)/t;12-,16-/m.0/s1
• InChIKey: JZOJIHAYBQQHMH-AMNVBYCVSA-N
• XLogP: 13.18
• TPSA: 193.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.66
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 176689012) is tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC5(CN6CCC(CC7CN(c8cc(C(C)C(C)C)on8)C7)CC6)CC5)nc4c3F)c12.Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2CCCN2C=O)cc1.

What is the InChIKey of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JZOJIHAYBQQHMH-AMNVBYCVSA-N. The full InChI is InChI=1S/C54H71FN8O6.C18H21N3O2S/c1-9-37-11-10-12-38-22-41(67-32-65-8)23-42(46(37)38)48-47(55)49-43(25-56-48)50(62-28-39-13-14-40(29-62)63(39)52(64)68-53(5,6)7)58-51(57-49)66-31-54(17-18-54)30-60-19-15-35(16-20-60)21-36-26-61(27-36)45-24-44(69-59-45)34(4)33(2)3;1-12(20-18(23)16-4-3-9-21(16)11-22)14-5-7-15(8-6-14)17-13(2)19-10-24-17/h10-12,22-25,33-36,39-40H,9,13-21,26-32H2,1-8H3;5-8,10-12,16H,3-4,9H2,1-2H3,(H,20,23)/t;12-,16-/m.0/s1.

What are the key properties of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1290.66 g/mol, XLogP of 13.18, 21 rotatable bonds, 1 hydrogen bond donors, and 17 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-[[4-[[1-[5-(3-methylbutan-2-yl)-1,2-oxazol-3-yl]azetidin-3-yl]methyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;(2S)-1-formyl-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176689012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).