(3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C57H66F3N9O6 — CID 174352565

About (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174352565) has the molecular formula C57H66F3N9O6 and a molecular weight of 1030.21 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174352565
• Molecular Formula: C57H66F3N9O6
• Molecular Weight: 1030.21 g/mol
• Exact Mass: 1029.51
• IUPAC Name: (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](CCO)C5)nc(OCC5(CN6CC7(CCC(F)(CN8CCN(c9ccc%10c(c9)CN([C@H]9CCC(=O)NC9=O)C%10=O)CC8)CC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C57H66F3N9O6/c1-2-40-44(58)8-5-36-25-39(71)26-42(47(36)40)49-48(59)50-43(27-61-49)51(68-18-3-4-35(28-68)11-23-70)64-54(63-50)75-34-56(12-13-56)32-66-30-55(31-66)14-16-57(60,17-15-55)33-65-19-21-67(22-20-65)38-6-7-41-37(24-38)29-69(53(41)74)45-9-10-46(72)62-52(45)73/h5-8,24-27,35,45,70-71H,2-4,9-23,28-34H2,1H3,(H,62,72,73)/t35-,45+/m1/s1
• InChIKey: LTEUHNYULRNLCG-IVVILSPUSA-N
• XLogP: 7.32
• TPSA: 167.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.21
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174352565) is (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](CCO)C5)nc(OCC5(CN6CC7(CCC(F)(CN8CCN(c9ccc%10c(c9)CN([C@H]9CCC(=O)NC9=O)C%10=O)CC8)CC7)C6)CC5)nc4c3F)c12.

What is the InChIKey of (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LTEUHNYULRNLCG-IVVILSPUSA-N. The full InChI is InChI=1S/C57H66F3N9O6/c1-2-40-44(58)8-5-36-25-39(71)26-42(47(36)40)49-48(59)50-43(27-61-49)51(68-18-3-4-35(28-68)11-23-70)64-54(63-50)75-34-56(12-13-56)32-66-30-55(31-66)14-16-57(60,17-15-55)33-65-19-21-67(22-20-65)38-6-7-41-37(24-38)29-69(53(41)74)45-9-10-46(72)62-52(45)73/h5-8,24-27,35,45,70-71H,2-4,9-23,28-34H2,1H3,(H,62,72,73)/t35-,45+/m1/s1.

What are the key properties of (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1030.21 g/mol, XLogP of 7.32, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[2-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174352565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).