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

C51H58FN9O5 — CID 174352263

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

(3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174352263) has the molecular formula C51H58FN9O5 and a molecular weight of 896.08 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174352263
• Molecular Formula: C51H58FN9O5
• Molecular Weight: 896.08 g/mol
• Exact Mass: 895.45
• IUPAC Name: (3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(NC)nc(OCC5(CN6CCC7(CC6)CC(CN6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C51H58FN9O5/c1-3-32-5-4-6-33-22-36(62)23-38(42(32)33)44-43(52)45-39(26-54-44)46(53-2)57-49(56-45)66-30-51(11-12-51)29-59-15-13-50(14-16-59)24-31(25-50)27-58-17-19-60(20-18-58)35-7-8-37-34(21-35)28-61(48(37)65)40-9-10-41(63)55-47(40)64/h4-8,21-23,26,31,40,62H,3,9-20,24-25,27-30H2,1-2H3,(H,53,56,57)(H,55,63,64)/t40-/m0/s1
• InChIKey: ZLXJLRMVILIRJS-FAIXQHPJSA-N
• XLogP: 6.53
• TPSA: 156.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.08
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174352263) is (3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-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-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cccc2cc(O)cc(-c3ncc4c(NC)nc(OCC5(CN6CCC7(CC6)CC(CN6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12.

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

The InChIKey is ZLXJLRMVILIRJS-FAIXQHPJSA-N. The full InChI is InChI=1S/C51H58FN9O5/c1-3-32-5-4-6-33-22-36(62)23-38(42(32)33)44-43(52)45-39(26-54-44)46(53-2)57-49(56-45)66-30-51(11-12-51)29-59-15-13-50(14-16-59)24-31(25-50)27-58-17-19-60(20-18-58)35-7-8-37-34(21-35)28-61(48(37)65)40-9-10-41(63)55-47(40)64/h4-8,21-23,26,31,40,62H,3,9-20,24-25,27-30H2,1-2H3,(H,53,56,57)(H,55,63,64)/t40-/m0/s1.

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

(3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 896.08 g/mol, XLogP of 6.53, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[7-[[1-[[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-4-(methylamino)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174352263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).