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

C59H72F2N10O5 — CID 174352397

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

3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174352397) has the molecular formula C59H72F2N10O5 and a molecular weight of 1039.29 g/mol. Its IUPAC name is 3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174352397
• Molecular Formula: C59H72F2N10O5
• Molecular Weight: 1039.29 g/mol
• Exact Mass: 1038.57
• IUPAC Name: 3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C)C5)nc(OCC5(CN6CCC(C)(CN7CCN(C8CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C59H72F2N10O5/c1-4-43-47(60)10-7-38-29-42(72)30-45(50(38)43)52-51(61)53-46(31-62-52)54(70-19-5-6-37(2)32-70)65-57(64-53)76-36-59(15-16-59)35-66-22-17-58(3,18-23-66)34-67-24-26-69(27-25-67)40-13-20-68(21-14-40)41-8-9-44-39(28-41)33-71(56(44)75)48-11-12-49(73)63-55(48)74/h7-10,28-31,37,40,48,72H,4-6,11-27,32-36H2,1-3H3,(H,63,73,74)/t37-,48?/m0/s1
• InChIKey: NXUHNGYHFTZCPT-ZKKDIRTJSA-N
• XLogP: 7.94
• TPSA: 150.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.29
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
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 3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174352397) is 3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@H](C)C5)nc(OCC5(CN6CCC(C)(CN7CCN(C8CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)CC7)CC6)CC5)nc4c3F)c12.

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

The InChIKey is NXUHNGYHFTZCPT-ZKKDIRTJSA-N. The full InChI is InChI=1S/C59H72F2N10O5/c1-4-43-47(60)10-7-38-29-42(72)30-45(50(38)43)52-51(61)53-46(31-62-52)54(70-19-5-6-37(2)32-70)65-57(64-53)76-36-59(15-16-59)35-66-22-17-58(3,18-23-66)34-67-24-26-69(27-25-67)40-13-20-68(21-14-40)41-8-9-44-39(28-41)33-71(56(44)75)48-11-12-49(73)63-55(48)74/h7-10,28-31,37,40,48,72H,4-6,11-27,32-36H2,1-3H3,(H,63,73,74)/t37-,48?/m0/s1.

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

3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1039.29 g/mol, XLogP of 7.94, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-[[1-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3S)-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174352397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).