[(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate

C51H47F2N9O7 — CID 174306413

About [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate

[(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate (PubChem CID 174306413) has the molecular formula C51H47F2N9O7 and a molecular weight of 935.99 g/mol. Its IUPAC name is [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate
• PubChem CID: 174306413
• Molecular Formula: C51H47F2N9O7
• Molecular Weight: 935.99 g/mol
• Exact Mass: 935.36
• IUPAC Name: [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)NCCc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C51H47F2N9O7/c1-3-33-38(52)12-8-29-5-4-6-35(41(29)33)43-42(53)44-37(21-55-43)45(60-23-30-9-10-31(24-60)56-30)59-49(58-44)69-26-51-17-15-32(61(51)22-27(2)20-51)25-68-50(67)54-18-16-28-7-11-34-36(19-28)48(66)62(47(34)65)39-13-14-40(63)57-46(39)64/h1,4-8,11-12,19,21,30-32,39,56H,2,9-10,13-18,20,22-26H2,(H,54,67)(H,57,63,64)/t30?,31?,32-,39?,51-/m0/s1
• InChIKey: LSIUWGLZFBKGGV-OONHFPPHSA-N
• XLogP: 4.96
• TPSA: 188.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.99
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate?

The IUPAC name of [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate (CID 174306413) is [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate.

What is the SMILES notation for [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate?

The canonical SMILES for [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)NCCc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate?

The InChIKey is LSIUWGLZFBKGGV-OONHFPPHSA-N. The full InChI is InChI=1S/C51H47F2N9O7/c1-3-33-38(52)12-8-29-5-4-6-35(41(29)33)43-42(53)44-37(21-55-43)45(60-23-30-9-10-31(24-60)56-30)59-49(58-44)69-26-51-17-15-32(61(51)22-27(2)20-51)25-68-50(67)54-18-16-28-7-11-34-36(19-28)48(66)62(47(34)65)39-13-14-40(63)57-46(39)64/h1,4-8,11-12,19,21,30-32,39,56H,2,9-10,13-18,20,22-26H2,(H,54,67)(H,57,63,64)/t30?,31?,32-,39?,51-/m0/s1.

What are the key properties of [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate?

[(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate has a molecular weight of 935.99 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethyl]carbamate is sourced from PubChem (CID 174306413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).