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

C54H55F2N9O7 — CID 171072981

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

[(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate (PubChem CID 171072981) has the molecular formula C54H55F2N9O7 and a molecular weight of 980.09 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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate.

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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate
• PubChem CID: 171072981
• Molecular Formula: C54H55F2N9O7
• Molecular Weight: 980.09 g/mol
• Exact Mass: 979.42
• IUPAC Name: [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate
• SMILES: C#Cc1c(F)ccc2cccc(C3=C(F)c4nc(OC[C@@]56CC[C@@H](COC(=O)N(C)CCCc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)N5CC(=C)C6)nc(N5CC6CCC(C5)N6)c4CN3C)c12
• InChI: InChI=1S/C54H55F2N9O7/c1-5-36-40(55)17-14-32-10-6-12-37(43(32)36)47-45(56)46-39(27-62(47)4)48(63-25-33-15-16-34(26-63)57-33)60-52(59-46)72-29-54-21-20-35(64(54)24-30(2)23-54)28-71-53(70)61(3)22-8-11-31-9-7-13-38-44(31)51(69)65(50(38)68)41-18-19-42(66)58-49(41)67/h1,6-7,9-10,12-14,17,33-35,41,57H,2,8,11,15-16,18-29H2,3-4H3,(H,58,66,67)/t33?,34?,35-,41?,54-/m0/s1
• InChIKey: BXPYQXIYKSGRGI-NNSRZEQNSA-N
• XLogP: 5.58
• TPSA: 169.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.09
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate?

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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate (CID 171072981) is [(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate.

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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate?

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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate is C#Cc1c(F)ccc2cccc(C3=C(F)c4nc(OC[C@@]56CC[C@@H](COC(=O)N(C)CCCc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)N5CC(=C)C6)nc(N5CC6CCC(C5)N6)c4CN3C)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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate?

The InChIKey is BXPYQXIYKSGRGI-NNSRZEQNSA-N. The full InChI is InChI=1S/C54H55F2N9O7/c1-5-36-40(55)17-14-32-10-6-12-37(43(32)36)47-45(56)46-39(27-62(47)4)48(63-25-33-15-16-34(26-63)57-33)60-52(59-46)72-29-54-21-20-35(64(54)24-30(2)23-54)28-71-53(70)61(3)22-8-11-31-9-7-13-38-44(31)51(69)65(50(38)68)41-18-19-42(66)58-49(41)67/h1,6-7,9-10,12-14,17,33-35,41,57H,2,8,11,15-16,18-29H2,3-4H3,(H,58,66,67)/t33?,34?,35-,41?,54-/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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate?

[(3S,8S)-8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate has a molecular weight of 980.09 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 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-fluoro-6-methyl-5H-pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 171072981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).