3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid

C47H58FN7O7 — CID 171485107

About 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid

3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid (PubChem CID 171485107) has the molecular formula C47H58FN7O7 and a molecular weight of 852.02 g/mol. Its IUPAC name is 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid
• PubChem CID: 171485107
• Molecular Formula: C47H58FN7O7
• Molecular Weight: 852.02 g/mol
• Exact Mass: 851.44
• IUPAC Name: 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCc5cccn5CCC5CCN(CCC(=O)O)CC5)nc4c3F)c12
• InChI: InChI=1S/C47H58FN7O7/c1-6-31-9-7-10-32-23-36(61-29-59-5)24-37(40(31)32)42-41(48)43-38(25-49-42)44(54-26-33-12-13-34(27-54)55(33)46(58)62-47(2,3)4)51-45(50-43)60-28-35-11-8-18-53(35)22-16-30-14-19-52(20-15-30)21-17-39(56)57/h7-11,18,23-25,30,33-34H,6,12-17,19-22,26-29H2,1-5H3,(H,56,57)/t33-,34?/m0/s1
• InChIKey: BJOPOBYRYMYXLO-CDRRMRQFSA-N
• XLogP: 8.07
• TPSA: 144.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.02
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid?

The IUPAC name of 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid (CID 171485107) is 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCc5cccn5CCC5CCN(CCC(=O)O)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid?

The InChIKey is BJOPOBYRYMYXLO-CDRRMRQFSA-N. The full InChI is InChI=1S/C47H58FN7O7/c1-6-31-9-7-10-32-23-36(61-29-59-5)24-37(40(31)32)42-41(48)43-38(25-49-42)44(54-26-33-12-13-34(27-54)55(33)46(58)62-47(2,3)4)51-45(50-43)60-28-35-11-8-18-53(35)22-16-30-14-19-52(20-15-30)21-17-39(56)57/h7-11,18,23-25,30,33-34H,6,12-17,19-22,26-29H2,1-5H3,(H,56,57)/t33-,34?/m0/s1.

What are the key properties of 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid?

3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid has a molecular weight of 852.02 g/mol, XLogP of 8.07, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrol-1-yl]ethyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 171485107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).