(3S)-3-[6-[4-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C53H57F2N9O5 — CID 171656841

About (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171656841) has the molecular formula C53H57F2N9O5 and a molecular weight of 938.09 g/mol. Its IUPAC name is (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171656841
• Molecular Formula: C53H57F2N9O5
• Molecular Weight: 938.09 g/mol
• Exact Mass: 937.45
• IUPAC Name: (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OC[C@@H]5CCCN5CCCCCN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H57F2N9O5/c1-2-32-8-6-9-33-25-39(65)26-41(46(32)33)47-43(54)27-42-49(48(47)55)58-53(59-50(42)63-29-35-11-12-36(30-63)56-35)69-31-38-10-7-19-61(38)18-5-3-4-17-60-20-22-62(23-21-60)37-13-14-40-34(24-37)28-64(52(40)68)44-15-16-45(66)57-51(44)67/h1,6,8-9,13-14,24-27,35-36,38,44,56,65H,3-5,7,10-12,15-23,28-31H2,(H,57,66,67)/t35?,36?,38-,44-/m0/s1
• InChIKey: GHXLDKUPXAKTHN-QMRZYKEHSA-N
• XLogP: 5.95
• TPSA: 146.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.09
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171656841) is (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GHXLDKUPXAKTHN-QMRZYKEHSA-N. The full InChI is InChI=1S/C53H57F2N9O5/c1-2-32-8-6-9-33-25-39(65)26-41(46(32)33)47-43(54)27-42-49(48(47)55)58-53(59-50(42)63-29-35-11-12-36(30-63)56-35)69-31-38-10-7-19-61(38)18-5-3-4-17-60-20-22-62(23-21-60)37-13-14-40-34(24-37)28-64(52(40)68)44-15-16-45(66)57-51(44)67/h1,6,8-9,13-14,24-27,35-36,38,44,56,65H,3-5,7,10-12,15-23,28-31H2,(H,57,66,67)/t35?,36?,38-,44-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-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 938.09 g/mol, XLogP of 5.95, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-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 171656841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).