[(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate

C56H64Cl4N6O12 — CID 170344052

About [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate

[(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 170344052) has the molecular formula C56H64Cl4N6O12 and a molecular weight of 1154.97 g/mol. Its IUPAC name is [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 170344052
• Molecular Formula: C56H64Cl4N6O12
• Molecular Weight: 1154.97 g/mol
• Exact Mass: 1152.33
• IUPAC Name: [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)O[C@@H]2COC4C2OC[C@H]4OC(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1
• InChI: InChI=1S/C56H64Cl4N6O12/c1-63-27-43(41-21-37(57)23-47(59)45(41)29-63)33-3-5-35-25-65(53(67)39(35)19-33)9-13-73-17-15-71-11-7-61-55(69)77-49-31-75-52-50(32-76-51(49)52)78-56(70)62-8-12-72-16-18-74-14-10-66-26-36-6-4-34(20-40(36)54(66)68)44-28-64(2)30-46-42(44)22-38(58)24-48(46)60/h3-6,19-24,43-44,49-52H,7-18,25-32H2,1-2H3,(H,61,69)(H,62,70)/t43?,44?,49-,50-,51?,52?/m1/s1
• InChIKey: HEVLJHUAZPQEAK-LYBRIGEUSA-N
• XLogP: 7.12
• TPSA: 179.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.97
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate (CID 170344052) is [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc3c(c2)C(=O)N(CCOCCOCCNC(=O)O[C@@H]2COC4C2OC[C@H]4OC(=O)NCCOCCOCCN2Cc4ccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)cc4C2=O)C3)C1.

What is the InChIKey of [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is HEVLJHUAZPQEAK-LYBRIGEUSA-N. The full InChI is InChI=1S/C56H64Cl4N6O12/c1-63-27-43(41-21-37(57)23-47(59)45(41)29-63)33-3-5-35-25-65(53(67)39(35)19-33)9-13-73-17-15-71-11-7-61-55(69)77-49-31-75-52-50(32-76-51(49)52)78-56(70)62-8-12-72-16-18-74-14-10-66-26-36-6-4-34(20-40(36)54(66)68)44-28-64(2)30-46-42(44)22-38(58)24-48(46)60/h3-6,19-24,43-44,49-52H,7-18,25-32H2,1-2H3,(H,61,69)(H,62,70)/t43?,44?,49-,50-,51?,52?/m1/s1.

What are the key properties of [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate?

[(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 1154.97 g/mol, XLogP of 7.12, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-6-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethylcarbamoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] N-[2-[2-[2-[5-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-oxo-1H-isoindol-2-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170344052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).