(3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C55H62FN9O6 — CID 174273126

About (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174273126) has the molecular formula C55H62FN9O6 and a molecular weight of 964.16 g/mol. Its IUPAC name is (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 174273126
• Molecular Formula: C55H62FN9O6
• Molecular Weight: 964.16 g/mol
• Exact Mass: 963.48
• IUPAC Name: (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OC[C@@H]5CCCN5CCCCCN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H62FN9O6/c1-3-37-9-7-10-38-27-42(71-34-69-2)28-44(48(37)38)50-49(56)51-45(29-57-50)52(64-30-35-12-13-36(25-35)31-64)60-55(59-51)70-33-41-11-8-20-62(41)19-6-4-5-18-61-21-23-63(24-22-61)40-14-15-43-39(26-40)32-65(54(43)68)46-16-17-47(66)58-53(46)67/h1,7,9-10,14-15,26-29,35-36,41,46H,4-6,8,11-13,16-25,30-34H2,2H3,(H,58,66,67)/t35?,36?,41-,46-/m0/s1
• InChIKey: IROYBPKOAWUTTB-TWICNBEUSA-N
• XLogP: 6.78
• TPSA: 145.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.16
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174273126) is (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#Cc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OC[C@@H]5CCCN5CCCCCN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)nc4c3F)c12.

What is the InChIKey of (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IROYBPKOAWUTTB-TWICNBEUSA-N. The full InChI is InChI=1S/C55H62FN9O6/c1-3-37-9-7-10-38-27-42(71-34-69-2)28-44(48(37)38)50-49(56)51-45(29-57-50)52(64-30-35-12-13-36(25-35)31-64)60-55(59-51)70-33-41-11-8-20-62(41)19-6-4-5-18-61-21-23-63(24-22-61)40-14-15-43-39(26-40)32-65(54(43)68)46-16-17-47(66)58-53(46)67/h1,7,9-10,14-15,26-29,35-36,41,46H,4-6,8,11-13,16-25,30-34H2,2H3,(H,58,66,67)/t35?,36?,41-,46-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 964.16 g/mol, XLogP of 6.78, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174273126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).