tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C51H66F2N6O8 — CID 170699703

About tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170699703) has the molecular formula C51H66F2N6O8 and a molecular weight of 929.12 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170699703
• Molecular Formula: C51H66F2N6O8
• Molecular Weight: 929.12 g/mol
• Exact Mass: 928.49
• IUPAC Name: tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCOC(=O)COC1CCC2(CC1)CCN(CC1(COc3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c4cnc(-c5cc(OCOC)cc6ccc(F)c(CC)c56)c(F)c4n3)CC1)CC2
• InChI: InChI=1S/C51H66F2N6O8/c1-7-37-40(52)12-9-32-23-36(66-31-62-6)24-38(42(32)37)44-43(53)45-39(25-54-44)46(58-26-33-10-11-34(27-58)59(33)48(61)67-49(3,4)5)56-47(55-45)65-30-51(17-18-51)29-57-21-19-50(20-22-57)15-13-35(14-16-50)64-28-41(60)63-8-2/h9,12,23-25,33-35H,7-8,10-11,13-22,26-31H2,1-6H3
• InChIKey: QFQOAUZZPAZJOQ-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 137.91 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.12
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170699703) is tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)COC1CCC2(CC1)CCN(CC1(COc3nc(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)c4cnc(-c5cc(OCOC)cc6ccc(F)c(CC)c56)c(F)c4n3)CC1)CC2.

What is the InChIKey of tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is QFQOAUZZPAZJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66F2N6O8/c1-7-37-40(52)12-9-32-23-36(66-31-62-6)24-38(42(32)37)44-43(53)45-39(25-54-44)46(58-26-33-10-11-34(27-58)59(33)48(61)67-49(3,4)5)56-47(55-45)65-30-51(17-18-51)29-57-21-19-50(20-22-57)15-13-35(14-16-50)64-28-41(60)63-8-2/h9,12,23-25,33-35H,7-8,10-11,13-22,26-31H2,1-6H3.

What are the key properties of tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 929.12 g/mol, XLogP of 9.02, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-[[9-(2-ethoxy-2-oxoethoxy)-3-azaspiro[5.5]undecan-3-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170699703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).