[(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C61H66F2N12O7 — CID 176739956

About [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

[(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 176739956) has the molecular formula C61H66F2N12O7 and a molecular weight of 1117.27 g/mol. Its IUPAC name is [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 176739956
• Molecular Formula: C61H66F2N12O7
• Molecular Weight: 1117.27 g/mol
• Exact Mass: 1116.51
• IUPAC Name: [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ccc6nccn6c5)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC(CN7CCC(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC5)CC6)nc4c3F)c12
• InChI: InChI=1S/C61H66F2N12O7/c1-3-43-46(62)8-6-40-27-42(76)29-44(52(40)43)54-53(63)55-45(31-65-54)56(66-30-37-5-11-50-64-20-26-73(50)33-37)69-58(68-55)82-35-61-18-4-21-74(61)41(13-19-61)34-81-60(80)72-24-14-36(15-25-72)32-71-22-16-38(17-23-71)39-7-9-47-49(28-39)70(2)59(79)75(47)48-10-12-51(77)67-57(48)78/h5-9,11,20,26-29,31,33,36,38,41,48,76H,3-4,10,12-19,21-25,30,32,34-35H2,1-2H3,(H,66,68,69)(H,67,77,78)/t41-,48?,61-/m0/s1
• InChIKey: RAOQHLDVLIFCFS-QALCPZOGSA-N
• XLogP: 8.39
• TPSA: 206.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.27
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 176739956) is [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCc5ccc6nccn6c5)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC(CN7CCC(c8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC5)CC6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is RAOQHLDVLIFCFS-QALCPZOGSA-N. The full InChI is InChI=1S/C61H66F2N12O7/c1-3-43-46(62)8-6-40-27-42(76)29-44(52(40)43)54-53(63)55-45(31-65-54)56(66-30-37-5-11-50-64-20-26-73(50)33-37)69-58(68-55)82-35-61-18-4-21-74(61)41(13-19-61)34-81-60(80)72-24-14-36(15-25-72)32-71-22-16-38(17-23-71)39-7-9-47-49(28-39)70(2)59(79)75(47)48-10-12-51(77)67-57(48)78/h5-9,11,20,26-29,31,33,36,38,41,48,76H,3-4,10,12-19,21-25,30,32,34-35H2,1-2H3,(H,66,68,69)(H,67,77,78)/t41-,48?,61-/m0/s1.

What are the key properties of [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?

[(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1117.27 g/mol, XLogP of 8.39, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(imidazo[1,2-a]pyridin-6-ylmethylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 176739956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).