4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid

C57H61F2N9O8 — CID 170320368

About 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid

4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 170320368) has the molecular formula C57H61F2N9O8 and a molecular weight of 1038.17 g/mol. Its IUPAC name is 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid
• PubChem CID: 170320368
• Molecular Formula: C57H61F2N9O8
• Molecular Weight: 1038.17 g/mol
• Exact Mass: 1037.46
• IUPAC Name: 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5[C@H](CC5CC(OCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CCN5C(=O)O)CC6)nc4c3F)c12
• InChI: InChI=1S/C57H61F2N9O8/c1-3-39-42(58)15-14-34-9-4-12-40(46(34)39)48-47(59)49-41(31-60-48)51(65-24-8-21-57(32-65)23-28-76-57)63-53(62-49)75-33-56-20-7-25-67(56)36(18-22-56)29-37-30-38(19-26-66(37)55(72)73)74-27-6-11-35-10-5-13-43-50(35)64(2)54(71)68(43)44-16-17-45(69)61-52(44)70/h1,4-5,9-10,12-15,31,36-38,44H,6-8,11,16-30,32-33H2,2H3,(H,72,73)(H,61,69,70)/t36-,37?,38?,44?,56-,57?/m0/s1
• InChIKey: MTIGEHCIEYNZFS-QHUJVPTDSA-N
• XLogP: 7.42
• TPSA: 186.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.17
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid (CID 170320368) is 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5[C@H](CC5CC(OCCCc7cccc8c7n(C)c(=O)n8C7CCC(=O)NC7=O)CCN5C(=O)O)CC6)nc4c3F)c12.

What is the InChIKey of 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid?

The InChIKey is MTIGEHCIEYNZFS-QHUJVPTDSA-N. The full InChI is InChI=1S/C57H61F2N9O8/c1-3-39-42(58)15-14-34-9-4-12-40(46(34)39)48-47(59)49-41(31-60-48)51(65-24-8-21-57(32-65)23-28-76-57)63-53(62-49)75-33-56-20-7-25-67(56)36(18-22-56)29-37-30-38(19-26-66(37)55(72)73)74-27-6-11-35-10-5-13-43-50(35)64(2)54(71)68(43)44-16-17-45(69)61-52(44)70/h1,4-5,9-10,12-15,31,36-38,44H,6-8,11,16-30,32-33H2,2H3,(H,72,73)(H,61,69,70)/t36-,37?,38?,44?,56-,57?/m0/s1.

What are the key properties of 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid?

4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 1038.17 g/mol, XLogP of 7.42, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]-2-[[(3S,8S)-8-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170320368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).