3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H45F3N8O6 — CID 165124089

IUPAC3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2ccc(OCCCN3CCN(CCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)N1CC(F)(F)F
InChIInChI=1S/C40H45F3N8O6/c1-24-20-28-26(7-9-32-36(28)57-39(55)46-32)35(51(24)23-40(41,42)43)31-8-6-25(21-45-31)56-19-3-13-48-15-17-49(18-16-48)14-12-44-30-5-2-4-27-29(30)22-50(38(27)54)33-10-11-34(52)47-37(33)53/h2,4-9,21,24,33,35,44H,3,10-20,22-23H2,1H3,(H,46,55)(H,47,52,53)/t24-,33?,35+/m1/s1
InChIKeyUZIXQQAJZLGCTL-OYDRKPBHSA-N
MW790.84 g/mol
LogP3.67
Rot. Bonds12

About 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165124089) has the molecular formula C40H45F3N8O6 and a molecular weight of 790.84 g/mol. Its IUPAC name is 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165124089
Molecular FormulaC40H45F3N8O6
Molecular Weight790.84 g/mol
Exact Mass790.34
IUPAC Name3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2ccc(OCCCN3CCN(CCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)N1CC(F)(F)F
InChIInChI=1S/C40H45F3N8O6/c1-24-20-28-26(7-9-32-36(28)57-39(55)46-32)35(51(24)23-40(41,42)43)31-8-6-25(21-45-31)56-19-3-13-48-15-17-49(18-16-48)14-12-44-30-5-2-4-27-29(30)22-50(38(27)54)33-10-11-34(52)47-37(33)53/h2,4-9,21,24,33,35,44H,3,10-20,22-23H2,1H3,(H,46,55)(H,47,52,53)/t24-,33?,35+/m1/s1
InChIKeyUZIXQQAJZLGCTL-OYDRKPBHSA-N
XLogP3.67
TPSA156.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.84
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165124089) is 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2ccc(OCCCN3CCN(CCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)N1CC(F)(F)F.
What is the InChIKey of 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is UZIXQQAJZLGCTL-OYDRKPBHSA-N. The full InChI is InChI=1S/C40H45F3N8O6/c1-24-20-28-26(7-9-32-36(28)57-39(55)46-32)35(51(24)23-40(41,42)43)31-8-6-25(21-45-31)56-19-3-13-48-15-17-49(18-16-48)14-12-44-30-5-2-4-27-29(30)22-50(38(27)54)33-10-11-34(52)47-37(33)53/h2,4-9,21,24,33,35,44H,3,10-20,22-23H2,1H3,(H,46,55)(H,47,52,53)/t24-,33?,35+/m1/s1.
What are the key properties of 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 790.84 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[4-[3-[[6-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]-3-pyridinyl]oxy]propyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165124089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).