[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate

C59H65FN12O6 — CID 171072577

About [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate

[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 171072577) has the molecular formula C59H65FN12O6 and a molecular weight of 1057.24 g/mol. Its IUPAC name is [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 171072577
• Molecular Formula: C59H65FN12O6
• Molecular Weight: 1057.24 g/mol
• Exact Mass: 1056.51
• IUPAC Name: [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCC(COC(=O)N7CCC(OC8CCN(c9ccc%10c(N%11CCC(=O)NC%11=O)nn(C)c%10c9)CC8)C7)N5CC(=C)C6)nc4c3CC)c12
• InChI: InChI=1S/C59H65FN12O6/c1-5-43-48(60)15-10-36-8-7-9-46(51(36)43)52-44(6-2)53-47(28-61-52)54(70-30-37-11-12-38(31-70)62-37)65-56(64-53)77-34-59-21-16-40(72(59)29-35(3)27-59)33-76-58(75)69-24-19-42(32-69)78-41-17-22-68(23-18-41)39-13-14-45-49(26-39)67(4)66-55(45)71-25-20-50(73)63-57(71)74/h1,7-10,13-15,26,28,37-38,40-42,62H,3,6,11-12,16-25,27,29-34H2,2,4H3,(H,63,73,74)
• InChIKey: DRFYFGYCXXHSCK-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 175.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.24
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate (CID 171072577) is [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCC(COC(=O)N7CCC(OC8CCN(c9ccc%10c(N%11CCC(=O)NC%11=O)nn(C)c%10c9)CC8)C7)N5CC(=C)C6)nc4c3CC)c12.

What is the InChIKey of [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is DRFYFGYCXXHSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65FN12O6/c1-5-43-48(60)15-10-36-8-7-9-46(51(36)43)52-44(6-2)53-47(28-61-52)54(70-30-37-11-12-38(31-70)62-37)65-56(64-53)77-34-59-21-16-40(72(59)29-35(3)27-59)33-76-58(75)69-24-19-42(32-69)78-41-17-22-68(23-18-41)39-13-14-45-49(26-39)67(4)66-55(45)71-25-20-50(73)63-57(71)74/h1,7-10,13-15,26,28,37-38,40-42,62H,3,6,11-12,16-25,27,29-34H2,2,4H3,(H,63,73,74).

What are the key properties of [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate?

[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 1057.24 g/mol, XLogP of 7.24, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-ethyl-7-(8-ethynyl-7-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 3-[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 171072577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).