tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C40H53FN6O4 — CID 163222938

About tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 163222938) has the molecular formula C40H53FN6O4 and a molecular weight of 700.90 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 163222938
• Molecular Formula: C40H53FN6O4
• Molecular Weight: 700.90 g/mol
• Exact Mass: 700.41
• IUPAC Name: tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OC)cc(N3CCc4c(nc(OCC56CCCN5C(CF)CC6)nc4N4CC5CCC(C4)N5C(=O)OC(C)(C)C)C3)c12
• InChI: InChI=1S/C40H53FN6O4/c1-6-26-9-7-10-27-19-31(49-5)20-34(35(26)27)44-18-14-32-33(24-44)42-37(50-25-40-15-8-17-46(40)28(21-41)13-16-40)43-36(32)45-22-29-11-12-30(23-45)47(29)38(48)51-39(2,3)4/h7,9-10,19-20,28-30H,6,8,11-18,21-25H2,1-5H3
• InChIKey: LOFHTHLRYKNJNE-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 83.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.90
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 163222938) is tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-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-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OC)cc(N3CCc4c(nc(OCC56CCCN5C(CF)CC6)nc4N4CC5CCC(C4)N5C(=O)OC(C)(C)C)C3)c12.

What is the InChIKey of tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LOFHTHLRYKNJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53FN6O4/c1-6-26-9-7-10-27-19-31(49-5)20-34(35(26)27)44-18-14-32-33(24-44)42-37(50-25-40-15-8-17-46(40)28(21-41)13-16-40)43-36(32)45-22-29-11-12-30(23-45)47(29)38(48)51-39(2,3)4/h7,9-10,19-20,28-30H,6,8,11-18,21-25H2,1-5H3.

What are the key properties of tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 700.90 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-ethyl-3-methoxynaphthalen-1-yl)-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 163222938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).