tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C66H81F2N9O10 — CID 170699685

About tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170699685) has the molecular formula C66H81F2N9O10 and a molecular weight of 1198.42 g/mol. Its IUPAC name is tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]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-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170699685
• Molecular Formula: C66H81F2N9O10
• Molecular Weight: 1198.42 g/mol
• Exact Mass: 1197.61
• IUPAC Name: tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC5(CN6CCC[C@H](OCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc8ccccc8c7)C(C)(C)C)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C66H81F2N9O10/c1-9-48-51(67)21-18-42-26-47(86-38-83-8)28-49(54(42)48)56-55(68)57-50(30-69-56)59(75-31-43-19-20-44(32-75)77(43)63(82)87-65(5,6)7)73-62(72-57)85-37-66(22-23-66)36-74-24-12-15-46(34-74)84-35-53(79)71-58(64(2,3)4)61(81)76-33-45(78)27-52(76)60(80)70-29-39-16-17-40-13-10-11-14-41(40)25-39/h10-11,13-14,16-18,21,25-26,28,30,43-46,52,58,78H,9,12,15,19-20,22-24,27,29,31-38H2,1-8H3,(H,70,80)(H,71,79)/t43?,44?,45-,46+,52+,58-/m1/s1
• InChIKey: DMUJOOQRIGXTAF-AFGKXEEPSA-N
• XLogP: 8.86
• TPSA: 210.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.42
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]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-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170699685) is tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]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-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]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-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC5(CN6CCC[C@H](OCC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc7ccc8ccccc8c7)C(C)(C)C)C6)CC5)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is DMUJOOQRIGXTAF-AFGKXEEPSA-N. The full InChI is InChI=1S/C66H81F2N9O10/c1-9-48-51(67)21-18-42-26-47(86-38-83-8)28-49(54(42)48)56-55(68)57-50(30-69-56)59(75-31-43-19-20-44(32-75)77(43)63(82)87-65(5,6)7)73-62(72-57)85-37-66(22-23-66)36-74-24-12-15-46(34-74)84-35-53(79)71-58(64(2,3)4)61(81)76-33-45(78)27-52(76)60(80)70-29-39-16-17-40-13-10-11-14-41(40)25-39/h10-11,13-14,16-18,21,25-26,28,30,43-46,52,58,78H,9,12,15,19-20,22-24,27,29,31-38H2,1-8H3,(H,70,80)(H,71,79)/t43?,44?,45-,46+,52+,58-/m1/s1.

What are the key properties of tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1198.42 g/mol, XLogP of 8.86, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[[(3S)-3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-(naphthalen-2-ylmethylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170699685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).