(3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C59H71F2N9O7 — CID 171657649

About (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171657649) has the molecular formula C59H71F2N9O7 and a molecular weight of 1056.27 g/mol. Its IUPAC name is (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171657649
• Molecular Formula: C59H71F2N9O7
• Molecular Weight: 1056.27 g/mol
• Exact Mass: 1055.54
• IUPAC Name: (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(C)(CN7CC8(CCN(c9ccc%10c(c9)CN([C@H]9CCC(=O)NC9=O)C%10=O)CC8)C7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C59H71F2N9O7/c1-5-41-45(60)10-7-37-26-40(77-36-75-4)27-43(48(37)41)50-49(61)51-44(28-62-50)52(69-20-6-13-57(3,74)31-69)65-55(64-51)76-35-59(14-15-59)34-66-21-16-56(2,17-22-66)30-67-32-58(33-67)18-23-68(24-19-58)39-8-9-42-38(25-39)29-70(54(42)73)46-11-12-47(71)63-53(46)72/h7-10,25-28,46,74H,5-6,11-24,29-36H2,1-4H3,(H,63,71,72)/t46-,57+/m0/s1
• InChIKey: MRDBLKQFRPBCNK-IGTDLLPJSA-N
• XLogP: 7.64
• TPSA: 166.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.27
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171657649) is (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(C)(CN7CC8(CCN(c9ccc%10c(c9)CN([C@H]9CCC(=O)NC9=O)C%10=O)CC8)C7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MRDBLKQFRPBCNK-IGTDLLPJSA-N. The full InChI is InChI=1S/C59H71F2N9O7/c1-5-41-45(60)10-7-37-26-40(77-36-75-4)27-43(48(37)41)50-49(61)51-44(28-62-50)52(69-20-6-13-57(3,74)31-69)65-55(64-51)76-35-59(14-15-59)34-66-21-16-56(2,17-22-66)30-67-32-58(33-67)18-23-68(24-19-58)39-8-9-42-38(25-39)29-70(54(42)73)46-11-12-47(71)63-53(46)72/h7-10,25-28,46,74H,5-6,11-24,29-36H2,1-4H3,(H,63,71,72)/t46-,57+/m0/s1.

What are the key properties of (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1056.27 g/mol, XLogP of 7.64, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[2-[[1-[[1-[[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171657649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).