3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C61H80ClN7O11 — CID 131999805

IUPAC3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C3CCC(N4CCN(CCOCCOCCOCCOCCOCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc1)C(=O)C2
InChIInChI=1S/C61H80ClN7O11/c1-42(2)80-56-40-51-44(38-55(56)74-4)39-58(71)69(59(51)43-8-10-45(62)11-9-43)49-18-14-47(15-19-49)65(3)46-12-16-48(17-13-46)67-25-23-66(24-26-67)27-29-76-31-33-78-35-37-79-36-34-77-32-30-75-28-22-63-53-7-5-6-50-52(53)41-68(61(50)73)54-20-21-57(70)64-60(54)72/h5-11,14-15,18-19,38,40,42,46,48,54,59,63H,12-13,16-17,20-37,39,41H2,1-4H3,(H,64,70,72)/t46?,48?,54?,59-/m0/s1
InChIKeySXQRBYOTVNUAEF-DCHZTDAJSA-N
MW1122.80 g/mol
LogP7.14
Rot. Bonds28

About 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 131999805) has the molecular formula C61H80ClN7O11 and a molecular weight of 1122.80 g/mol. Its IUPAC name is 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID131999805
Molecular FormulaC61H80ClN7O11
Molecular Weight1122.80 g/mol
Exact Mass1121.56
IUPAC Name3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C3CCC(N4CCN(CCOCCOCCOCCOCCOCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc1)C(=O)C2
InChIInChI=1S/C61H80ClN7O11/c1-42(2)80-56-40-51-44(38-55(56)74-4)39-58(71)69(59(51)43-8-10-45(62)11-9-43)49-18-14-47(15-19-49)65(3)46-12-16-48(17-13-46)67-25-23-66(24-26-67)27-29-76-31-33-78-35-37-79-36-34-77-32-30-75-28-22-63-53-7-5-6-50-52(53)41-68(61(50)73)54-20-21-57(70)64-60(54)72/h5-11,14-15,18-19,38,40,42,46,48,54,59,63H,12-13,16-17,20-37,39,41H2,1-4H3,(H,64,70,72)/t46?,48?,54?,59-/m0/s1
InChIKeySXQRBYOTVNUAEF-DCHZTDAJSA-N
XLogP7.14
TPSA173.15 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.80
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 131999805) is 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C3CCC(N4CCN(CCOCCOCCOCCOCCOCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)cc1)C(=O)C2.
What is the InChIKey of 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SXQRBYOTVNUAEF-DCHZTDAJSA-N. The full InChI is InChI=1S/C61H80ClN7O11/c1-42(2)80-56-40-51-44(38-55(56)74-4)39-58(71)69(59(51)43-8-10-45(62)11-9-43)49-18-14-47(15-19-49)65(3)46-12-16-48(17-13-46)67-25-23-66(24-26-67)27-29-76-31-33-78-35-37-79-36-34-77-32-30-75-28-22-63-53-7-5-6-50-52(53)41-68(61(50)73)54-20-21-57(70)64-60(54)72/h5-11,14-15,18-19,38,40,42,46,48,54,59,63H,12-13,16-17,20-37,39,41H2,1-4H3,(H,64,70,72)/t46?,48?,54?,59-/m0/s1.
What are the key properties of 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1122.80 g/mol, XLogP of 7.14, 28 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[2-[2-[2-[2-[2-[4-[4-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]cyclohexyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 131999805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).